Charles Bock

Professor of Mathematics/Computational Chemistry

Charles Bock, PhD

Contact

4201 Henry Avenue
Search Hall, Room 314
Philadelphia, PA 19144

Charles.Bock@Jefferson.edu

215-951-2876

Charles Bock

Professor of Mathematics/Computational Chemistry

Education

PhD, Physics; Nucleon-Nucleon Scattering, Drexel University (1972)
MS, Physics, Drexel University (1970)
BS, Physics; Chemistry & Mathematics minor, Drexel University (1968)

Publications

A Comparison of the Structure and Bonding in the Donor-Acceptor Complexes H3N→BR(OH)2 and H3N→BRH(OH) (R = H; NH2, OH, and F): A Computational Investigation, Joseph D. Larkin, Charles W. Bock, Struct. Chem. (in press).

Energies of selected conformers/rotamers of the unsubstituted linear polyenes C2nH2n+2: Results at the B3LYP/6-311++G(d,p) (n =2-14) and MP2(FC)/aug-cc-pVDZ (n = 2-7) computational levels, G.R. De Maré, C.W. Bock, Chemical Data Collections 15-16, 97-106, 2018. doi.org/10.1016/j.cdc.2018.04.005.

3. The structure and C=C vibrational frequencies of the all-trans polyenes C2nH2n+2 (n=2-15), C2nH2n(Me)2 (n=2-13), and C2nH2n(tert-Butyl)2 (n=2-5): Computational results, G.R. De Maré, N.Z. Rao, C.W. Bock, Chemical Data Collections 11, 25-35, 2017.

4. Monosubstituted Phenylboronic Acids, R-B(OH)2 (R = C6H5, C6H4CH3, C6H4NH2, C6H4OH, and C6H4F): A Computational Investigation, N.Z.Rao, J.D.Larkin, C.W.Bock, Struct. Chem.28, 945-955, 2017. doi:10.1007/s11224-016-0897-4.

5. A comparison of the structure and bonding in the aliphatic boronic R–B(OH)2 and borinic R–BH(OH) acids (R=H; NH2, OH, and F): a computational investigation, N.Z.Rao, J.D.Larkin, C.W. Bock, Struct. Chem. 27, 1081-1091, 2016; DOI: 10.1007/s11224-015-0730-5.

4. A computational investigation of monosubstituted boroxines (RH2B3O3): structure and formation, Niny Z. Rao, Joseph D. Larkin, Charles W. Bock, Struct. Chem. 26, 1151-1162, 2016; DOI 10.1007/s11224-015-0577-9.

5. Structural and vibrational analyses of t,C,t,T,t,T,t-deca-1,3,5,7,9-pentaene, Yurii N. Panchenko, Charles W. Bock, George R. De Maré, Alexander V. Abramenkov, Vibrational Spectroscopy 03/2013; 65:159–164. DOI:10.1016/j.vibspec.2012.12.006.

6. Heats of Formation for the boronic acids R-B(OH)2 and Boroxines R3B3O3 (R=H, Li, HBe, H2B, H3C, H2N, HO, F, and Cl) calculated at the G2, G3, and G4 levels of theory, C.W. Bock, J.D. Larkin, Computational and Theoretical Chemistry 2011, 986:35-42.

7. Infrared Spectral Identification of the High-Energy Conformer of gauche, Trans,trans,Trans,gauche-Octa-1,3,5,7-tetraene, Yu. N. Panchenko, C. W. Bock, J. D. Larkin, A. V. Abramenkov, G. R. De Maré, A. M. Banaru Russian Journal of Physical Chemistry 12/2011; 85(12). DOI:10.1134/S0036024411120259.

8. Isotopic shifts versus potential energy distribution? Yurii N. Panchenko, Charles W. Bock, Alexander V. Abramenkov, Journal of Molecular Structure 08/2011; 1000(1-3):99-102. DOI:10.1016/j.molstruc.2011.05.059.

9. Thermodynamics of Boroxine Formation from the Aliphatic Boronic Acid Monomers R–B(OH)2 (R = H, H3C, H2N, HO, and F): A Computational Investigation, Krishna L. Bhat, George D. Markham, Joseph D. Larkin, and Charles W. Bock, J Phys Chem A 2011 Jul 7; 115(26): 7785–7793.

10. Comment on the assignments of some vibrational bands of oxalyl fluoride , Yurii N. Panchenko, Charles W. Bock, Alexander V. Abramenkov, Vibrational Spectroscopy 06/2011; 57(1):97-101. DOI:10.1016/j.vibspec.2011.05.009.

11. Comment on the ab initio vibrational analysis of the rotational isomers of Acrolein, Yu. N. Panchenko, A. V. Abramenkov, Ch. W. Bock, Journal of Structural Chemistry 02/2011; 52(1):42-53. DOI:10.1134/S0022476611010069.

12. An empirically corrected quantum mechanical potential energy curve of internal rotation of acryloyl fluoride, CH2=CH-CF=O, George R. De Maré, Yurii N. Panchenko, Alexander V. Abramenkov, Charles W. Bock, Canadian Journal of Chemistry 02/2011; 71(5):656-662. DOI:10.1139/v93-088.

13. A Computational Investigation of the Nitrogen-Boron Interaction in o-(N,N-Dialkyaminomethyl)arylboronate Systems, Joseph D. Larkin, John S. Fossey, Tony D. James, Bernard R. Brooks, and Charles W. Bock, J. Phys. Chem. A 2010, 114, 12531-12539.

14. Computational Investigation of the Oxidative Deboronation of Boroglycine, H2N-CH2-B(OH)2, using H2O and H2O2, Joseph D. Larkin, George D. Markham, Matt Milkevitch, Bernard R. Brooks, and Charles W. Bock, J. Phys. Chem. A 2009, 113, 11028-11034.

15. George D Markham, Fusao Takusagawa, Anthony M Dijulio, Charles W Bock, Arch Biochem Biophys 2009 Dec 20;492(1-2):82-92. Epub 2009 Aug 20.

16. Discovery of novel types of inhibitors of S-adenosylmethionine synthesis by virtual screening, John C Taylor, Charles W Bock, Fusao Takusagawa, George D Markham, J Med Chem 2009 Oct;52(19):5967-73.

17. Predictive abilities of scaled quantum mechanical molecular force fields: Application to 2,3-dimethylbuta-1,3-diene, Yurii N. Panchenko, Charles W. Bock, Joseph D. Larkin, Alexander V. Abramenkov, Structural Chemistry 10/2008; 19(5):793-799. DOI:10.1007/s11224-008-9366-z.

18. A computational characterization of boron-oxygen multiple bonding in HN=CH-CH=CH-NH-BO, Joseph D Larkin, Krishna L Bhat, George D Markham, Tony D James, Bernard R Brooks, Charles W Bock, J Phys Chem A 2008 Sep 15;112(36):8446-54. Epub 2008 Aug 15.

19. Predictive abilities of scaled quantum-mechanical molecular force fields: Application to 2-methylbuta-1,3-diene (isoprene), Yurii N. Panchenko · Charles W. Bock · Joseph D. Larkin · Alexander V. Abramenkov · Frank Kühnemann, Structural Chemistry 06/2008; 19(3):421-428. DOI:10.1007/s11224-008-9297-8

20. Dimers of boroglycine and methylamine boronic acid: a computational comparison of the relative importance of dative versus hydrogen bonding. Joseph D Larkin, Matt Milkevitch, Krishna L Bhat, George D Markham, Bernard R Brooks, Charles W Bock, J Phys Chem A 2008 Jan 12;112(1):125-33. Epub 2007 Dec 12.

21. A computational investigation of the geometrical structure and protodeboronation of boroglycine, H2N-CH2-B(OH)2, Joseph D Larkin, Krishna L Bhat, George D Markham, Bernard R Brooks, Jack H Lai, Charles W Bock, J Phys Chem A 2007 Jul 27;111(28):6489-500. Epub 2007 Jun 27.

22. Structure of the boronic acid dimer and the relative stabilities of its conformers, Joseph D Larkin, Krishna L Bhat, George D Markham, Bernard R Brooks, Henry F Schaefer III, Charles W Bock, J Phys Chem A 2006 Sep;110(36):10633-42

23. Synthesis and structural investigation of internally coordinated alpha-amidoboronic acids., Jack H Lai, Yuxin Liu, Wengen Wu, Yuhong Zhou, Hlaing H Maw, William W Bachovchin, Krishna L Bhat, Charles W Bock, J Org Chem 2006 Jan;71(2):512-9

24. Amine-catalyzed B-O-C bond formation: Mechanistic insights from density functional theory and second-order Moller-Plesset perturbation theory, Bhat, K.L., Lai, J.H., Markham, G.D., DiJulio, A.M., Bock, C.W. Organometallics 25, 2427-2436, 2006.

25. The arrangement of first- and second-shell water molecules around metal ions: effects of charge and size, Bock, C.W., Markham, G.D., Katz, A.K., Glusker, J.P. Theor. Chem. Acc. 115:100-112, 2006.

26. Assessing alkyl-, silyl-, and halo-substituent effects on the electron affinities of silyl radicals, Larkin JD, Bock CW, Schaefer III HF, J Phys Chem A, 2005 Nov 10;109(44):10100-5.

27. Effective internal rotation potential energy function of acryloyl fluoride, CH2=CH-CF=O, Charles W. Bock, Alexander V. Abramenkov, George R. De Maré, Yurii N. Panchenko, Journal of Computational Chemistry 09/2004; 13(6):718 - 721. DOI:10.1002/jcc.540130606

28. Mutagenicity of Aromatic and Hetroaromatic Amines and Related Compounds: A QSAR Investigation, Krishna L. Bhat, Seth Hayik, Les Sztandera, and Charles W. Bock, QSAR Comb. Sci. 2005, 24,831-843.

29. Intramolecular Dative Bonds Involving Boron with Oxygen and Nitrogen in Boronic Acids and Esters: A Computational Study. Krishna L. Bhat, Nancy J. Howard, Hossein Rostami, Jack H. Lai and Charles W. Bock. J.Mol. Struct. (Theochem), (2005), 723, 147-157.

30. Some Aspects of the Calculation of Scale Factors for Molecular Quantum Mechanical Force Fields. Yuri N. Panchenko, Charles W. Bock and George R. DeMaré. J. Struct. Chem. (2004) 46, 49-58.

31. The Effectiveness of a Primary Aliphatic Amino Group as an Internal Lewis Base on the Formation of a Boron-Oxygen-Carbon Linkage: A Computational Study. Krishna L. Bhat, Valerie Braz, Erin Laverty and Charles W. Bock. J. Mol. Struct. (Theochem), (2004), 712, 9-19.

32. Binding of the Metal Ions Cr+, Mn2+, and Fe3+ to the Second-row Hydrides BeH2, BH3, NH3, OH2, FH and their Associated Anions BeH-, BH2-, NH2-, OH-, F-: A Computational Study. Mendel Trachtman and Charles W. Bock. J. Mol. Struct. (Theochem), (2004), 672, 75-96.

33. A Computational Study of the Formation of 1,3,2-Dioxaborolane from the Reaction of Dihydroxy Borane with 1,2-Ethanediol. Krishna L. Bhat, Seth Hayik, Joseph N. Corvo, Damien M. Marycz and Charles W. Bock. J. Mol. Struct. (Theochem) (2004), 673, 145-154.

34. Thermodynamics and Kinetics of MTBE Degradation: A Density Functional Theory Investigation. Krishna L. Bhat, William H. Brendley, Jr. and Charles W. Bock. J. of Soil & Sediment Contamination (2004), 13, 267-281.

35. Structure of a 4-[4-dimethylamino-phenylazo] benzene Boronic Acid and its Cyclic Esters with D-glucose: A Computational Study. Seth Hayik, Krishna L. Bhat and Charles W. Bock. Struct. Chem. (2004), 15, 133-147.

36. Testing the Kinetic Energy Functional: Kinetic Energy Density as a Density Functional. Eunji Sim, Joe D. Larkin, Kieron Burke and Charles W. Bock. J. Chem. Phys. (2003), 118, 8140-8148.

37. A Computational Study of the Formation of a Boron-Oxygen-Carbon Linkage. The Reaction of Monohydroxy Borane with Methanol. Krishna L. Bhat, Seth Hayik and Charles W. Bock. J. Mol. Struct. (Theochem) (2003), 638, 107-117.

38. Soft Computing in the Design on Nontoxic Chemicals. Les Sztandera, Mendel Trachtman, Charles W. Bock, Janardhan Velga and Ashish Garg. J. Chem. Inf. And Comp. Sci. (2003), 43, 189-198.

39. Copper-Binding Motifs: Structural and Theoretical Aspects. Amy Kaufman-Katz, Liat Shimoni-Livny, Oshrit Navon, Nadav Navon, Charles W. Bock and Jenny P. Glusker. Helvetica Chimica Acta (2003), 86, 1320-1338.

40. Mutagenicity of Aminoazo Dyes and their Reductive-Cleavage Metabolites: a QSAR/QPAR Investigation. Les Sztandera, Ashish Garg, Seth Hayik, Krishna L. Bhat and Charles W. Bock. Dyes and Pigments (2003), 59, 117-133.

41. The Arrangement of First-and Second-Shell Water Molecules in Trivalent Aluminum Complexes: Results from Density Functional Theory and Structural Crystallography. Charles W. Bock, George D. Markham, Jenny P. Glusker and Amy K. Katz. Inorg. Chem. (2003), 42, 1538-1548.

42. MTBE and its Degradation Products: Molecular Modeling Study. Krishna L. Bhat, Seth Hayik, Charles W. Bock and William H. Brendley. In Contaminated Soils, Vol.8, ed. E.J. Calabrese, P.T. Kostecki, and J. Dragun, Amherst Sci. Pub., Amherst, MA, (2003), 101-118.

43. An Ab Initio Molecular Orbital Study Comparing the Bonding of the NH3 and H2O in the Monoamines and the Monohydrates of Main Group and Transition Metal Ions. Philip George, Jenny P. Glusker, George D. Markham, Mendel Trachtman and Charles W. Bock. Mol. Phys. (2003), 101, 2451-2467.

44. Synthesis of Chiral 3,4-Disubstituted Pyrroles from L-Amino Acids. Jocelyn A. Hover, Charles W. Bock and Krishna L. Bhat. Heterocycles (2003), 60, 791-798.

45. Mutagenicity of Aminoazobenzene Dyes and Related Structures: A QSAR/QPAR Investigation. Ashish Garg, Krishna L. Bhat and Charles W. Bock. Dyes and Pigments (2002), 55, 35-52.

46. Binding of the Two-Valence Electron Metal Ions Sc+, Ti2+, and V3+ to the Second Row Hydrides BeH2, BH3, NH3, OH2, and FH: A Computational Study. Charles W. Bock and Mendel Trachtman. Inorg. Chem. (2002), 41, 4680-4688.

47. Formation of Bis (Chloromethyl) Ether in the Vapor Phase: A Computational Investigation. William H. Brendley, Jr., Herman Hamann, Krishna L. Bhat and Charles W. Bock. J. Mol. Struct. (Theochem), (2002), 619, 207-228.

48. Linear Relationships Between Acidity and Stability in Mono- and Hexahydrated Metal Ions: A Computational Study. Philip George, Jenny P. Glusker, Mendel Trachtman and Charles W. Bock. Chem. Phys. Lett. (2002), 351, 454-458.

49. Calculated Values of the Octanol-water Partition Coefficient and Aqueous Solubility for Aminoazobenzene Dyes and Related Structures. Krishna L. Bhat, Ashish Garg and Charles W. Bock. Dyes and Pigments (2002), 52, 145-159.

50. S-adenosylmethionine Conformations in Solution and in Protein Complexes: Conformation Influences of the Sulfonium Group. George D. Markham, Per-Ola Norrby and Charles W. Bock. Biochemistry (2002), 41, 7636-7646.

51. The Arrangement of First- and Second-sphere Water Molecules in Divalent Magnesium Complexes: Results from Molecular Orbital and Density Functional Theory and from Structural Crystallography. George D. Markham, Jenny P. Glusker and Charles W. Bock. J. Phys. Chem., B. (2002), 106, 5118-5134.

52. A Facile Entry to Bicyclic Systems from L-glutamic Acid. Brian A. Frieman, Charles W. Bock and Krishna L. Bhat. Heterocycles (2001), 55, 2099-2108.

53. Interaction of Metal Ions with Water: ab Initio Molecular Orbital Studies of Structure, Vibrational Frequencies, Charge Distributions, Bonding Enthalpies and Deprotonation Enthalpies. Part 2. Hydroxides. Mendel Trachtman, George D. Markham, Jenny P. Glusker, Philip George and Charles W. Bock. Inorg. Chem. (2001), 40, 4230-4241.

54. Two-metal Binding Motifs in Protein Crystal Structures. Jenny P. Glusker, Amy K. Katz and Charles W. Bock. Struct. Chem. (2001), 12, 323-341.

55. Metabolites of Monomethoxy-4-aminoazobenzenes: A Computational Study. Krishna L. Bhat, Ashish Garg, Mendel Trachtman and Charles W. Bock. Dyes and Pigments (2001), 50, 133-150.

56. Mean Vibrational Amplitudes of 1,3-Butadiene, Acrolein and Glyoxal. Yurii N. Panchenko, V.A. Sipachev, S.J. Cyvin, Charles W. Bock and George R. DeMaré. J. Mol. Struct. (2001), 567-568, 211-216.

57. N-Hydroxy-monomethoxy-4-aminoazobenzenes: A Computational Study. Krishna L. Bhat, Mendel Trachtman and Charles W. Bock. Dyes and Pigments (2001), 48, 197.

58. Conformational Analyses of Glycinal and Alaninal: A Computational Study. Krishna L. Bhat, Brandon A. Francis, Joseph D. Larkin, Mendel Trachtman and Charles W. Bock. Struct. Chem. (2001), 12, 45-58.

59. Cyclization/Fission and Fragmentation/Recombination Mechanisms for the 1,2 Shift in Free Radicals: A Computational Study of H2C•-CH2X (X=-C≡CH, -C≡N, -CH=CH2, and -CH=NH) and H2C•-CH2CY=O (Y=-H, -F, -Cl, -CH3, -CN, -SH, -SCH3, -OH, and -O-). Philip George, Jenny P. Glusker and Charles W. Bock. J. Phys. Chem. A, (2000), 104, 11347-11354.

60. Vibrational Anharmonicity and Scaling the Quantum Mechanical Molecular Force Yield. Yurii N. Panchenko, Vladimir I. Pupyshev, Charles W. Bock. J. Mol. Struct., (2000), 550-551, 495-504.

61. All-trans and t, T, t, C, t, T, t-Deca-1, 3, 5, 7, 9-Pentaenes: ab Initio Structures, Vibrational Analysis, and Some Regularities of Related Molecules. Yurii N. Panchenko, George R. DeMaré, Ricardo Aroca and Charles W. Bock. Struct. Chem. (2000), 11, 121-140.

62. An Expeditious Synthesis of Pyrolo [3,4-d] Pyrimidine -2,4-dione from Uracil. Michael N. Zimmerman, Norman H. Nemeroff, Charles W. Bock and Krishna L. Bhat. Heterocycles (2000), 53, 205-211.

63. Monomethoxy-4-aminoazobenzenes: A Computational Study. Krishna L.Bhat, Harold S. Freeman, Jonardhan Velga, Les Sztandera, Mendel Trachtman and Charles W. Bock. Dyes and Pigments (2000), 46, 109-119.

64. Artificial Neural Networks Aid the Design of Non-Carcinogenic Azo Dyes. Les M. Sztandera, Charles W. Bock, Mendel Trachtman and Jonardhan Velga. Lecture Notes in Artificial Intelligence, Foundation of Intelligent Systems, No. 1609, (1999), 503-511.

65. Manganese as a Replacement for Magnesium and Zinc: Functional Comparison of the Divalent Ions. Charles W. Bock, Amy K. Katz, George D. Markham and Jenny P, Glusker. J. Am. Chem. Soc., (1999), 121, 7360-7372.

66. Intramolecular Non-bonded Interactions Between Oxygen and Group VIA Elements: An Ab Initio Molecular Orbital and Density Functional Theory Investigation of the Structures of HX-CH2-COOH (X=S, Se and Te). George D. Markham, Cindy L. Bock, Mendel Trachtman and Charles W. Bock. Struct. Chem., (1999), 10, 263-276.

67. The Dehydration Step in the Enzyme-Coenzyme-B12 Catalyzed Diol Dehydrase Reaction of 1,2-Dihydroxyethane Utilizing a Hydrogen-Bonded Carboxylic Acid Group as an Additional Cofactor: A Computational Study. Philip George, Per E.M. Siegbahn, Jenny P. Glusker and Charles W. Bock. J. Phys. Chem. B., (1999), 103, 7531-7541.

68. Metal Ions in Biological Systems. Jenny P. Glusker, Amy K. Katz and Charles W. Bock. The Rigaku Journal, (1999), 16, 8.

69. Intramolecular Non-bonded Interactions Between Oxygen and Group VIA Elements: An Ab Initio Molecular Orbital and Density Functional Theory Investigation of the Structures of HX-CH2-CHO (X=S, Se and Te). George D. Markham, Cindy L. Bock, Mendel Trachtman and Charles W. Bock. J. Mol. Struct. (Theochem), (1999), 459, 187-189.

70. Lone Pair Functionality in Divalent Lead Compounds. Liat Shimoni-Livny, Jenny P. Glusker and Charles W. Bock. Inorg. Chem., (1998), 37, 1853-1867.

71. Rotational Spectra and Molecular Structures of N-nitroso-derivatives of Pyrrolidine, Piperidine, and Morpholine and their Isoelectronic Formyl Analogues. Qi Lou, Ki Woon Hwang, Xiao Zhou Liu, Carl Sahi, Robert K. Bohn and Charles W. Bock. J. Mol. Struct., (1998), 445, 117.

72. The Binding of Water to the Carboxylate Group in R-CO2- (R=H, CH3, NH2, OH, and F): An Ab Initio Molecular Orbital Study. George D. Markham, Mendel Trachtman, Cindy L. Bock and Charles W. Bock. J. Mol. Struct. (Theochem), (1998), 455, 239.

73. Interactions of Metal Ions with Water: Ab Initio Molecular Orbital Studies of Structure, Bonding Enthalpies, Vibrational Frequencies and Charge Distributions. 1. Monohydrates. Mendel Trachtman, George D. Markham, Jenny P. Glusker, Philip George and Charles W. Bock. Inorg. Chem., (1998), 37, 4421-4431.

74. Deprotonation of Water in the Presence of Carboxylate and Magnesium Ions. Amy Kaufman Katz, Jenny P. Glusker, George D. Markham and Charles W. Bock. J. Phys. Chem. B., (1998), 102, 6342-6350.

75. Hydration of the Carboxylate Group: An Ab Initio Molecular Orbital Study of Acetate-Water Complexes. George D. Markham, Cindy L. Bock and Charles W. Bock. Struct. Chem., (1997), 8, 293-307.

76. An Ab Initio Computational Molecular Orbital Study of Radical, Protonated Radical (Radical Cation), and Carbocation Species That Have Been Proposed in Mechanisms for the Transfer Process in the Enzyme-Coenzyme B12-Catalyzed Dehydration of 1,2-Dihydroxyethane. Philip George, Jenny P. Glusker and Charles W. Bock. J. Am. Chem. Soc., (1997), 119, 7065-7074.

77. Molecular Structure and Intermolecular Hydrogen Bonding in 4,6-dinitroresorcinol and 2,5-dinitrohydroquinone from Ab Initio Molecular Orbital Calculations. Konstantin Borisenko, Charles W. Bock and Istvan Hargittai. J. Mol. Struct. (Theochem), (1997), 119, 7065-7074.

78. Intramolecular Sulfur-Oxygen Interactions: An Ab Initio Molecular Orbital and Density Functional Theory Investigation. George D. Markham and Charles W. Bock. J. Mol. Struct. (Theochem), (1997), 418, 139-154.

79. Calcium Ion Coordination: A Comparison with that of Beryllium, Magnesium, and Zinc. Amy Kaufman Katz, Jenny P. Glusker, Scott A. Beebe and Charles W. Bock. J. Amer. Chem. Soc., (1996), 118, 5752-5763.

80. Metal Coordination of Several Divalent Cations: Mg2+, Ca2+, Be2+, and Zn2+. Jenny P. Glusker, Amy K. Katz and Charles W. Bock. Acta Crust. A. (1996), 52, C-113.

81. Coordination of Lead (Pb) in Crystal Structures: A Cambridge Structural Database Study. Liat Shimoni-Livny, Charles W. Bock and Jenny P. Glusker. Acta Cryst. A. (1996), 52, C-557.

82. Hydration Energies of Divalent Beryllium and Magnesium Ions: An Ab Initio Molecular Orbital Study. George D. Markham, Jenny P. Glusker, Cindy L. Bock, Mendel Trachtman and Charles W. Bock. J. Phys. Chem., (1996), 100, 3488-3497.

83. Fission of the Epoxide Ring in 6,8-dioxabicyclo[5.1.0]octa-2,4-diene (epoxyoxepin) and in 8-Oxabicyclo[5.1.0]octa-2,4-diene: An Ab Initio Molecular Orbital Study. Philip George, Charles W. Bock and Jenny P. Glusker. J. Mol. Struct., (1996), 376, 425-435.

84. Molecular Geometry of Benzaldehyde and Salicylaldehyde: A Gas-Phase Electron Diffraction and Ab Initio Molecular Orbital Investigation. Konstantin B. Borisenko, Charles W. Bock and Istvan Hargittai. J. Phys. Chem., (1996), 100, 7426-7434.

85. Energies and Geometries of Isographic Hydrogen-Bonded Networks. 1. The R22(8) Graph Set. Liat Shimoni, Jenny P. Glusker and Charles W. Bock. J. Phys. Chem., (1996), 100, 8, 2957-2967.

86. The Interaction of Water with Sulfonium Ions and the Effects of Hydration on the Energetics of Methyl Group Transfer: An Ab Initio Molecular Orbital Study of the Hydration of (CH3)3S+CH2CO2-. George D. Markham and Charles W. Bock. Struct. Chem., (1996), 7, 4, 281.

87. Effective Potential Function of Internal Rotation in the Nonrigid Approximation. A.B. Abramenkov, Charles W. Bock, George R. DeMaré and Yurii N. Panchenko. J. Mol. Struct., (1996), 376, 183.

88. A Statistical Study of Ab Initio Pi Charges. Natalia Ogorodnikova and Charles W. Bock. J. Mol. Struct. (Theochem), (1996), 363, 229-236.

89. Structures and Dissociation Energies of the Complexes CHmFn•••NH4+ (n+m=4, n=1-3): An Ab Initio Molecular Orbital Study. Liat Shimoni, Jenny P. Glusker and Charles W. Bock. J. Phys. Chem., (1995), 99, 1194-1198.

90. Bond Angles Around Tetrahedrally Bonded Carbon, and Distortion of the Tetrahedron in CH3-X Structures. Philip George, Jenny P. Glusker and Charles W. Bock. J. Mol. Struct. (Theochem), (1995), 338, 155-173.

91. An Ab Initio Molecular Orbital Study of Species That Have Been Proposed in Mechanisms for the Transfer Process in the Enzyme-Coenzyme B12-Catalyzed Dehydration of 1,2-dihydroxyethane. Jenny P. Glusker, Philip George and Charles W. Bock. Bio. Factors, (1995), 5, 219-220.

92. Hydration of Zinc Ions: A Comparison with Magnesium and Beryllium Ions. Charles W. Bock, Amy Katz and Jenny P. Glusker. J. Amer. Chem. Soc., (1995), 117, 3754-3765.

93. Reversal of Substituent Influence in the Odd Positions and the Charge Change Alternation. Natalia A. Ogorodnikova and Charles W. Bock. J. Mol. Struct. (Theochem), (1995), 357, 103.

94. Elementary Gas Phase Processes in the MOVPE of GaAs: An Ab Initio Molecular Orbital Study. Mendel Trachtman, Scott Beebe and Charles W. Bock. J. Phys. Chem., (1995), 99, 15028.

95. Interaction of the Sulfides CH3SCH3 and CH3SCH3CO2- with Water Molecules. An Ab Initio Molecular Orbital Study. George D. Markham and Charles W. Bock. J. Phys. Chem., (1995), 99, 25, 10118-10129.

96. Ab Initio Study of Protonated Radical Species That May be Involved in the Enzyme-Coenzyme B12 Catalyzed Dehydration of 1,2-dihydroxyethane. Philip George, Jenny P. Glusker and Charles W. Bock. J. Amer. Chem. Soc., (1995), 117, 10131-10132.

97. Thermal Rearrangement of Bicyclo [5.1.0] octa-2,4-diene and its 8-Oxa, 6-Oxa and 6,8-Dioxa Derivatives: An Ab Initio Molecular Orbital Study. Philip George, Charles W. Bock, Jenny P. Glusker, Arthur Greenberg and James D. Gallagher. J. Org. Chem., (1995), 60, 4385-4394.

98. Ab Initio Calculations of the Structure and Harmonic Force Fields for the Amine Forms of Dinitramine and Methyldinitramine; Vibrational Spectra and Their Interpretation Using a Scaling Procedure. Leonid S. Khaikin, Olga E. Grikina, V.A. Shlyapochnikov, L.V. Vilkov and Charles W. Bock. Russian Chemical Bulletin, (1995), 44, 2039-2052.

99. Comparative Study of Substituent Effects in Para- and Meta Nitrophenolate Anions. Crystal and Molecular Structure of Sodium M-Nitrophenolate Dihydrate and Related Ab Initio Calculations. T.M. Krygowski, R. Anulewicz, B. Pnlewska and Charles W. Bock. Pol. J. Chem., (1995), 69, 723.

100.Ab Initio Study of the Abstraction Reactions of CF3O. Charles W. Bock, Mendel Trachtman, Hiromi Niki, Gilbert J. Mains J. Phys. Chem. , vol. 99, no. 12, pp. 4354-4354, 1995.

101.Characterization of Rotational Isomerization Processes in Monorotor Molecules, Gloria I. Cárdenas-Jirón, Alejandro Toro-Labbé, Charles W. Bock, Jean Maruani, Structure and Dynamics of Non-Rigid Molecular Systems, Volume 12 of the series Topics in Molecular Organization and Engineering pp 97-120, 1995.

102.An Ab Initio Computational Molecular Study of the Conformers of Muconaldehyde, and the Possible Role of 2-Formyl-2H-pyran in Bringing about the Conversion of a (Z, Z)-Muconaldehyde Structure into an (E, Z)-Muconaldehyde Structure. Charles W. Bock, Philip George, Arthur Greenberg and Jenny P. Glusker. Chem. Res. Toxicol., (1994), 7, 534-543.

103.An Ab Initio Molecular Orbital Study of Small Magnesium Dihalide Clusters. Jeffrey Axten, Mendel Trachtman and Charles W. Bock. J. Phys. Chem., (1994), 98, 7823.

104.Ab Initio Study of the Abstraction Reactions of CF3O. Charles W. Bock, Mendel Trachtman, Hiromi Niki and Gilbert J. Mains. J. Phys. Chem., (1994), 98, 7976.

105.Mechanism of Metabolic Ring Opening of Benzene and its Relation to Mammalian PAH Metabolism. Arthur Greenberg, Charles W. Bock, Philip George and Jenny P. Glusker. Polycyclic Aromatic Compounds, (1994), 7, 123-128.

106.An Ab Initio Molecular Orbital Study of the Grignard Reagents CH3MgCl and [CH3MgCl]2: The Schlenk Equilibrium. Jeffrey Axten, Jennifer Troy, Peter Jiang, Mendel Trachtman and Charles W. Bock. Struct. Chem., (1994), 5, 99.

107.The Coordination of Water to Magnesium Cations. Charles W. Bock, Amy Kaufman and Jenny P. Glusker. Inorg. Chem., (1994), 33, 419-427.

108.Geometrical Consequences of Resonance-Assisted Intramolecular Hydrogen-Bond Formation from Ab Initio MO Calculations on 2-Nitroresorcinol. Charles W. Bock and Istvan Hargittai. Struct. Chem., (1994), 5, 307-312.

109.Ab Initio Molecular Orbital Study of the Strengths of the Gallium-Carbon Bonds in Ga(CH3)n, n=1-3. Charles W. Bock and Mendel Trachtman. J. Phys. Chem., (1994), 98, 95-99.

110.Ab Initio Bonding and Structures of Chlorofluroaluminate Ions and Their Sodium Salts. Charles W. Bock, Mendel Trachtman and Gilbert J. Mains. J. Phys. Chem., (1994), 98, 478-485.

111.An MP2/6-31G*//MP2/6-31G* Vibrational Analysis of s-trans- and s-cis-Acryloyl Fluoride. George R. DeMaré, Yurii N. Panchenko and Charles W. Bock. J. Phys. Chem., (1994), 98, 1416-1420.

112.Intramolecular Hydrogen Bonding and Molecular Geometry of 2-Nitrophenol from a Joint Gas-Phase Electron Diffraction and Ab Initio Molecular Orbital Investigation. Konstantin B. Borisenko, Charles W. Bock and Istvan Hargittai. J. Phys. Chem., (1994), 98, 1442-1448.

113.The Structure of Nitrobenzene and the Interpretation of the Vibrational Frequencies of the C-NO2 Moiety on the Basis of Ab Initio Calculations. Vladimir A. Shlyapochnikov, Leonid S. Khaikin, Olge E. Grikina, Charles W. Bock and Lev V. Vilkov. J. Mol. Struct. (1994), 326, 1-16.

114.Organization of Water Around a Beryllium Cation. Charles W. Bock and Jenny P. Glusker. Inorg. Chem., (1993), 32, 1242-1250.

115.An Ab Initio Molecular Orbital Study of the Trimethylgallium-Arsine Adduct (CH3)3GA:AsH3. Charles W. Bock and Mendel Trachtman. Struct. Chem., (1993), 4, 15.

116.The Stereochemistry of the Recognition of Nitrogen-Containing Heterocycles by Hydrogen Bonding and by Metal Ions. A.B. Carrell, Liat Shimoni, C.J. Carrell, Charles W. Bock, P. Murray Rust and Jenny P. Glusker. Receptor, (1993), 3, 57-76.

117.Stabilities and Structures of Halogenated Dialanes. Charles W. Bock, Mendel Trachtman and Gilbert J. Mains. J. Phys. Chem., (1993), 97, 2546.

118.Ab Initio Molecular Orbital Studies on C2H5O+ and C2H4FO+: Oxonium Ion, Carbocation, Protonated Aldehyde, and Related Transition State Structures. Charles W. Bock, Philip George and Jenny P. Glusker. J. Org. Chem., (1993), 58, 5816-5825.

119.Ab Initio Molecular Orbital Study of the Thermal Decomposition of (CH3)HGa-ASH(CH3). Charles W. Bock and Mendel Trachtman. J. Phys. Chem., (1993), 97, 3184.

120.Energetics of the Metabolic Production of E,E-muconaldehyde from Benzene via the Intermediates 2,3-epoxy-oxepin, Z,Z- and E,Z-muconaldehyde: Ab Initio Molecular Orbital Calculations. Arthur Greenberg, Charles W. Bock, Philip George and Jenny P. Glusker. Chem. Res. Toxicol., (1993), 6, 701-710.

121.Structural and Thermodynamic Properties of Sulfonium Ions. An Ab Initio Molecular Orbital Study. George D. Markham and Charles W. Bock. J. Phy. Chem. (1993), 97, 5562.

122.An empirically corrected quantum mechanical potential energy curve of internal rotation of acryloyl fluoride, CH2=CH-CF=O, George R. DeMaré, Yurii N. Panchenko, A.V. Abramenkov and Charles W. Bock. Can. J. Chem., (1993), 71, 656.

123.A Theoretical Study of Intramolecular Diels-Alder and 1,3-Dipolar Cycloaddition Stereoselectivity Using Ab Initio Methods. Semiempirical Methods, and a Tandom Quantum Mechanics-Molecular Mechanics Method. Frank K. Brown, U. Chandra Singh, Peter A. Kollman, Laura Raimondi, Kendall N. Houk and Charles W. Bock. J. Org. Chem., (1992), 57, 4067.

124.Geometrical Structure of CH3ClX(μ-Cl)2XClCH3 (X=Al, Ga): Experimental Versus Ab Initio Calculations. Gilbert J. Mains, Charles W. Bock, Mendel Trachtman and Vladimir S. Mastryukov. J. Mol. Struct., (1992), 274, 277.

125.An Ab Initio Molecular Orbital Study of the Thermal Decomposition Mechanism of C2H5AsH2 and C2H5GaH2. Charles W. Bock and Mendel Trachtman. J. Phys. Chem., (1992), 96, 8048.

126.Some Properties of Regular and Canonical Force Fields. Vladimir I. Pupyshev, Yurii N. Panchenko, George R. DeMaré and Charles W. Bock. J. Mol. Struct., (1992), 272, 145-159.

127.Stability of Substituted Lewis Adducts of Substituted Gallanes and Arsines. Charles W. Bock, Mendel Trachtman and Gilbert J. Mains. J. Phys. Chem., (1992), 96, 3007.

128.An Ab Initio Molecular Orbital Study of the Structures, Stabilities, and Spectra of B(BH4)3, Al(BH4)3, and Al(AlH4)3. Charles W. Bock, Colleen Roberts, Kevin O’Malley, Mendel Trachtman and Gilbert J. Mains. J. Phys. Chem., (1992), 96, 4859.

129.Protonation of Monosubstituted Qxiranes: A Computational Molecular Orbital Study of Oxonium Ion versus Carbonium Ion Formation. Philip George, Charles W. Bock and Jenny P. Glusker. J. Phys. Chem., (1992), 96, 3702-3708.

130.Inverse Isotopic Chifts in the Vibrational Spectra of the Isotopomers of Methanimine, H2C=NH. Yurii N. Panchenko, George R. DeMaré, Charles W. Bock and Vladimir I. Pupyshev. J. Mol. Struct., (1992), 272, 161.

131.Octa-1,3,5,7-tetraene: Ab initio geometries and vibrational spectra of some stable structures, Yurii N. Panchenko and Charles W. Bock. Struct. Chem., (1992), 3, 27-35.

132.An Ab Initio Examination of the Harmonic Frequencies of Ethylene and its Isotopomers. S.H. Chough, Yurii N. Panchenko and Charles W. Bock. J. Mol. Struct., (1992), 272, 179-186.

133.Molecular Structure of Ethyl Nitrate from Gas-Phase Electron Diffraction and Ab Initio MO Calculations. I.F. Shishkov, L.V. Vilkov, Charles W. Bock and Istvan Hargittai. Chem. Phys. Lett., (1992), 96, 489.

134.An ab initio structural and vibrational analysis of gauche,trans,trans- and gauche,cis,trans-hexa-1,3,5-trienes Yurii N. Panchenko, S.V. Krasnoshchiokov, Philip George and Charles W. Bock. Struct. Chem., (1992), 3, 15-26.

135.Microwave Spectrum and Ab Initio Calculations of Ethylbenzene: Potential Energy Surface of the Ethyl Group Torsion. W. Caminati, D. Damiani, G. Corbelli, B. Velino and Charles W. Bock. Mol. Phys., (1991), 74, 885.

136.A Computational Molecular Orbital Study of the Oxide and Oxepin Valence Tautomers of Naphthalene. Charles W. Bock, Philip George and Jenny P. Glusker. J. Mol. Struct. (Theochem), (1991), 234, 227-246.

137.Homodesmotic Reaction Energies Show Little or No Aromatic Stabilization in 1,6-methanol[10]annulene. Philip George, Jenny P. Glusker and Charles W. Bock. J. Mol. Struct., (1991), 235, 193-196.

138.Theoretical Analysis of Torsional Potential Functions. Part II. The Rotational Isomerization of Glyoxal and Related Molecules. Charles W. Bock and A. Toro-Labbe. J. Mol. Struct., (1991), 232, 239.

139.Ab Initio Molecular Orbital Study of the GaAs Hydrides. Charles W. Bock, Kerwin D. Dobbs, Gilbert J. Mains and Mendel Trachtman. J. Phys. Chem., (1991), 95, 7668.

140.Ab Initio Molecular Orbital Study of Boron, Aluminum, Gallium μ-Hydrido-Bridged Hexahydrates. Charles W. Bock, Mendel Trachtman, Cindy Murphy, Bob Muschert and Gilbert J. Mains. J. Phys. Chem., (1991), 95, 2339.

141.MO Study of Singlets, Triplets, and Tunneling in Tropolone.1.Geometries, Tunneling, and Vibrations in the Ground State. Richard Redington and Charles W. Bock. J. Phys. Chem., (1991), 95, 10284.

142.Harmonic Force Field: An Approximate Relationship Between the Exact Nonrelativistic and the Hartree-Fock Limit Values of the Force Constants. Vladimir L. Panchenko, Yurii N. Panchenko, Charles W. Bock and G. Pongor. J. Chem. Phys., (1991), 94, 1247-1252.

143.Transition States for Molecular Hydrogen Elimination from Substituted Silanes. Gilbert J. Mains, Mendel Trachtman and Charles W. Bock. J. Mol. Struct. (Theochem), (1991), 231, 125-136.

144.Semiempirical and Ab Initio Molecular Orbital Studies on the Mechanism of the Acid-Catalyzed Isomerization Benzene Qxide → Phenol. 1. Structure of Protonated Benzene Oxide. Philip George, Charles W. Bock and Jenny P. Glusker. J. Phys. Chem., (1990), 94, 8161-8168.

145.Effects of Basis Set Quality and Electron Correlation on the Scale Factors of a Harmonic Force Field. Charles W. Bock, Yurii N. Panchenko and Vladimir I. Pupyshev. J. Comp. Chem., (1990), 11, 623-628.

146.Double H-Bridged and Single H-Bridged Diboryl Radicals. Mendel Trachtman, Charles W. Bock, Hiromi Niki and Gilbert J. Mains. Struct. Chem., (1990), 1, 171.

147.Transferability of Quantum Mechanical Force Field Scale Factors Between Conjugated Hydrocarbons. Charles W. Bock, R. McDiarmid, Yurii N. Panchenko, Vladimir I. Pupyshev and S.V. Krasnoshchekov. J. Mol. Struct., (1990), 222, 415-429.

148.A Molecular Orbital Study Comparing the Effects of Heteroatom Substitution in trans-1,3-Butadiene, All-trans-1,3,5-Hexatriene, and Benzene. Charles W. Bock, Mendel Trachtman and Philip George. Struct. Chem., (1990), 1, 345-354.

149.MO Study of the Monomer and Adducts of Dihydroxycarbene. Richard L. Redington, Charles W. Bock and Bettina Aboab. J. Mol. Struct., (1990), 224, 89.

150.Geometry and Vibrational Spectrum of Tropone. Richard L. Redington, Scott A. Latimer and Charles W. Bock. J. Phys. Chem., (1990), 94, 163.

151.An Ab Initio Vibrational Study of Rotational Isomerism in Oxalyl Fluoride, O=CF-CF=O, and Acryloyl Fluoride, O-CF-CH=CH2. Charles W. Bock, Yurii N. Panchenko and S.V. Krasnoshchiokov. Chem. Phys., (1990), 147, 65.

152.Theoretical Studies of Aluminum-Boron Hydrides. Gilbert J. Mains, Charles W. Bock, Mendel Trachtman, Joe Finley, Kevin McNamara, Maryann Fisher and Lori Woicicki. J. Phys. Chem., (1990), 94, 6996.

153.Theoretical Structures for Boron-Silicon Fluorohydrides. Gilbert J. Mains, Charles W. Bock and Mendel Trachtman. J. Phys. Chem., (1990), 94, 5449-5454.

154.Gallane-Arsine, H3Ga•AsH3: Prediction of a Stable Ga-As Bonded Species. Kerwin D. Dobbs, Mendel Trachtman, Charles W. Bock and Alan H. Cowley. J. Phys. Chem., (1990), 94, 5210.

155.Ab Initio Vibrational Analysis of trans- and gauche-2,3-dimethylbuta-1,3-diene. Charles W. Bock and Yurii N. Panchenko. J. Mol. Struct., (1990), 221, 159.

156.Molecular Structure of Nitrobenzene in the Planar and Orthogonal Conformations: A Concerted Study by Electron Diffraction, X-Ray Crystallography, and Molecular Orbital Calculations. Aldo Domenicano, Gyorgy Schultz, Istvan Hargittai, Marcello Colapietro, Gustavo Portalone, Philip George and Charles W. Bock. Struct. Chem., (1990), 1, 107-122.

157.Theoretical Studies of the Benzene-Oxide-Oxepin Valence Tautomerism. Charles W. Bock, Philip George, John J. Stezowski and Jenny P. Glusker. Struct. Chem., (1990), 1, 33-39.

158.Theoretical Structures for Boron-Silicon Hydrides. Gilbert J. Mains, Charles W. Bock and Mendel Trachtman. J. Phys. Chem., (1989), 93, 1752-1759.

159.A Test of the AM1 Model for Calculating Energies and Structural Properties of Benzene, Toluene, Napthalene, 1-Methyl and 2-Methylnaphthalene. Philip George and Charles W. Bock. Tetrahedron, (1989), 45, 605.

160.Ab Initio Structural Investigation of 1,3-Butadiene, Isoprene and 2,3-Dimethyl-1,3-Butadiene Rotamers. Charles W. Bock and Yurii N. Panchenko. J. Mol. Struct., (1989), 187, 69.

161.Molecular Orbital Studies of Methylation Effects in Aromatic Hydrocarbons. 1. Ab Initio Calculations of the Structure, Electronic Properties, and Energy of Toluene, 1-Methylnaphthalene, and 2-Methylnaphthalene. Philip George, Charles W. Bock, John J. Stezowski, Thomas Hildenbrand and Jenny P. Glusker. J. Phys. Chem., (1988), 92, 5656-5666.

162.The Nonpolarity of the Ring and Displacement of the Substituent Group in the Orthogonal Conformers of Toluene, Ethylbenzene, Styrene and Nitrosobenzene: A Molecular Orbital Study. Philip George, Charles W. Bock, Mendel Trachtman and Glen H. Penner. J. Mol. Struct. (Theochem), (1988), 180, 37.

163.Ab Initio Study of Fluorinated Silylboranes. 2. Charles W. Bock, Mendel Trachtman and Gilbert J. Mains. J. Phys. Chem., (1988), 92, 294-299.

164.Isomerization and Unimolecular Dissociation Channels of Glyoxylic Acid. Charles W. Bock and Richard L. Redington. J. Phys. Chem., (1988), 92, 1178-1187.

165.Ab initio vibrational analysis of three rotamers of 2-propen-1-imine, H2C=CH-HC-NH, and methanimine, H2C=NH. Yn. N. Panchenko, S.V. Krasnoshchiokov and Charles W. Bock. J. Comput. Chem., (1988), 9, 443.

166.An ab initio prediction of structures and vibrational frequencies of high-energy rotamers of glyoxal and acrolein. Charles W. Bock, Yurii N. Panchenko and S.V. Krasnoshchiokov. Chem. Phys., (1988), 125, 63.

167.Inter-Relationships Between the Geometrical Parameters for the Carbon-Hydrogen Bonding in the Ring in Monosubstituted and para-Disubstituted Benzene Derivatives: A Molecular Orbital Study. Philip George, Charles W. Bock and Mendel Trachtman. J. Mol. Struct. (Theochem), (1987), 153, 363.

168.A Molecular Orbital Study of 2-, 3- and 4-Fluoropyridine. Philip George, Charles W. Bock and Mendel Trachtman. J. Mol. Struct. (Theochem), (1987), 152, 191.

169.The Matching of Structural Elements in Reaction for Evaluating Stabilization Energies for Benzene and Monosilabenzene. Philip George, Charles W. Bock and Mendel Trachtman. Theor Chim Acta, (1987), 71, 289-298.

170.Empirical Resonance Energies of Acyl and Carbonyl Derivatives. Philip George, Charles W. Bock and Mendel Trachtman. In Molecular Structure and Energetics, Vol. 4, A. Greenberg and J.F. Liebman (Eds.) VCH Publishers, New York, 1987, Chapter 6.

171.An Ab Initio Calculation of the Structure and Scaled Quantum Mechanical Harmonic Force Field of Nitromethane. Charles W. Bock, S.V. Krasnoshchiokov, L.V. Khristenko, Yurii N. Panchenko and Yu. A. Pentin. J. Mol. Struct. (Theochem), (1987), 149, 201.

172.A Molecular Orbital Study of the Barrier Height in Benzaldehyde and the Changes in Geometry which Accompany Rotation of the Formyl Group. Glen H. Penner, Philip George and Charles W. Bock. J. Mol. Struct. (Theochem), (1987), 152, 201.

173.Calculated Dipole Moments for Monosubstituted Benzenes. S. Marriott, T. Silvestro, R. Topsom and Charles W. Bock. J. Mol. Struct. (Theochem), (1987), 151, 15-18.

174.Hydrogen Bonding in 2-Fluorophenol, and Rotation about the C-O Bond: A Molecular Orbital Study. Philip George, Charles W. Bock and Mendel Trachtman. J. Mol. Struct. (Theochem), (1987), 152, 35-53.

175.Benzene Ring Deformation and Rotational Isomerism in Terephthalaldehyde: A Study by Electron Diffraction and Molecular Orbital Calculations. Charles W. Bock, Aldo Domenicano, Philip George, Istuan Hargittai, Gustavo Portaleone and Gyorgy Schultz. J. Phys. Chem., (1987), 91, 6120-6127.

176.Ab Initio Structures and Vibrational Analysis of the Isoprene Conformers. Charles W. Bock, Yurii N. Panchenko, S.V. Krasnoschchiokov and R. Aroca. J. Mol. Struct., (1987), 160, 337-346.

177.A Molecular Orbital Study of Pyridine and the Rotation about the C-C Bond in 4-Vinylpyridine. Charles W. Bock, Mendel Trachtman and Philip George. Chem. Phys., (1986), 105, 107.

178.Ab Initio Structures and Vibrational Analysis of Two Planar Configurations of 1,3,5-Hexatriene. Charles W. Bock, Yurii N. Panchenko, S.V. Krasnoshchiokov and Vladimir I. Pupyshev. J. Mol. Struct. (Theochem), (1986), 148, 131.

179.Ab Initio Study of Silyldiborane. Charles W. Bock, Mendel Trachtman, P.D. Maker, Hiromi Niki and Gilbert J. Mains. J. Phys. Chem., (1986), 90, 5669-5671.

180.The Effect of Including Polarization Functions on the Geometrical Parameters Calculated for Pyridine. Charles W. Bock, Mendel Trachtman and Philip George. J. Comp. Chem., (1986), 7, 153-157.

181.Isomerization and Unimolecular Dissociation Channels of the Oxalic Acid Monomer. Charles W. Bock and Richard L. Redington. J. Chem. Phys., (1986), 85, 5391.

182.Inter-Relationships Between the CCC Bond Angles in the Ring in Monosubstituted and Para-Disubstituted Benzene Derivatives and Between C-C Bond Lengths: A Molecular Orbital Study. Philip George, Charles W. Bock and Mendel Trachtman. J. Mol. Struct. (Theochem), (1986), 137, 387.

183.Configurational Changes of Bridged Annulenes-Inversion at an Ether Oxygen Atom. Dieter Cremer, E. Kraka, J. Gauss and Charles W. Bock. J. Am. Chem. Soc., (1986), 108, 4768-4774.

184.A Molecular Orbital Study of the Changes that Accompany Rotation of the HO Group in Phenol and the Barrier Height. Charles W. Bock, Mendel Trachtman and Philip George. J. Mol. Struct. (Theochem), (1986), 139, 63.

185.On the Formation of Epoxides During the Ozonolysis of Alkenes. Dieter Cremer and Charles W. Bock. J. Am. Chem. Soc., (1986), 108, 3375-3379.

186.A Molecular Orbital Study of Nitrogen Inversion with Extensive Geometry Optimization. Charles W. Bock, Philip George and Mendel Trachtman. Theor Chim Acta, (1986), 69, 235-245.

187.The Butadiene-1,3 Internal Rotation Potential Function as Combined from Ab Initio Calculation and Experimental Data. Yurii N. Panchenko, A.V. Abramenkov and Charles B. Bock. J. Mol. Struct., (1986), 140, 87.

188.A Theoretical Study of Difluorosilylborane. Charles W. Bock, Mendel Trachtman and Gilbert J. Mains. J. Phys. Chem., (1986), 90, 51-53.

189.The Effect of Including Polarization Functions on the Geometrical Parameters Calculated for Benzene, Fluorobenzene and Cyanobenzene. Charles W. Bock, Mendel Trachtman and Philip George. J. Comp. Chem., (1985), 6, 592.

190.Ab Initio Analysis of Structure and Vibrational Spectrum of Methyl Nitrate. Charles W. Bock, S.V. Krasnoshchiokov, L.V. Khristenko, Yurii N. Panchenko and Yu. A. Pentin. Chem. Phys., (1985), 106, 69.

191.Hydrogen Bonding in Salicylaldehyde: A Molecular Orbital Study. Philip George, Charles W. Bock and Mendel Trachtman. J. Mol. Struct. (Theochem), (1985), 133, 11.

192.Empirical Resonance Energies for Benzene and Pyridine. Philip George, Charles W. Bock and Mendel Trachtman. Tetrahedron Lett., (1985), 26, 5667.

193.Structure and Vibrational Assignment of Gauche-Butadiene-1,3. Charles W. Bock, Yurii N. Panchenko, S.V. Krasnoshchiokov and Vladimir I. Pupyshev. J. Mol. Struct., (1985), 129, 57-67.

194.Theoretical Determination of Molecular Structure and Conformation 14. Is Bicyclo (6.2.0) Decapentaene Aromatic or Antiaromatic? Dieter Cremer, T. Schmidt and Charles W. Bock. J. Org. Chem., (1985), 50, 2684.

195.A Theoretical Study of the Silylborane. Charles W. Bock, Mendel Trachtman and Gilbert J. Mains. J. Phys. Chem., (1985), 84, 2283.

196.The Distortion of the Ring in Monosubstituted Benzene Derivatives: A Molecular Orbital Study. Charles W. Bock, Mendel Trachtman and Philip George. J. Mol. Struct. (Theochem), (1985), 122, 155.

197.A Molecular Orbital Study of the Rotation About the C-C Bond in Styrene. Charles W. Bock, Mendel Trachtman and Philip George. Chem. Phys., (1985), 93, 431.

198.Rotation About the C-N Bond in 2-Aza-1,3-Butadiene and the N-N Bond in 2,3-Diaza-1,3-Butadiene: A Molecular Orbital Study. Charles W. Bock, Philip George and Mendel Trachtman. J. Comp. Chem., (1984), 5, 395-410.

199.A Molecular Orbital Study of Ethylene and the All-Trans Conjugated Polyenes: C4H6, C6H8, C8H10, and C10H12. Charles W. Bock, Philip George and Mendel Trachtman. J. Mol. Struct. (Theochem), (1984), 109, 1-16.

200.Comparative Molecular Orbital Study of the Singlet State of O-Benzene and Molecules with Similar Structural Elements. Charles W. Bock, Philip George and Mendel Trachtman. J. Phys. Chem., (1984), 88, 1467.

201.The Evaluation of Empirical Resonance Energies as Reaction Enthalpies with Particular Reference to Benzene. Philip George, Charles W. Bock and Mendel Trachtman. J. Chem. Ed., (1984), 61, 225.

202.A Molecular Orbital Study of the Rotation About the C-C Bond in 1,3-Butadiene. Charles W. Bock, Philip George and Mendel Trachtman. Theor. Chim. Acta. (Berl.), (1984), 64, 293.

203.An Ab Initio Investigation of the Relationship Between the Bond Lengths rC-O, rC=O and rOH, and the Force Constants fC-O2, fC=O, C-O, fC-O, O-H and fC=O, O-H for Planar Conformers of Various Carboxylic Acids. Charles W. Bock, Mendel Trachtman and Philip George. J. Mol. Struct. (Theochem.), (1983), 104, 383.

204.Intramolecular Interaction Effects and the Structure of N2OS and N2O2: An Ab Initio Study. Charles W. Bock, Mendel Trachtman, Ann Schmiedekamp, Philip George and T.S. Chin. J. Comp. Chem., (1983), 4, 379.

205.An Ab Initio Study of the Planar Hydrogen Maleate Ion with Full Geometry Optimization. Philip George, Charles W. Bock and Mendel Trachtman. J. Phys. Chem., (1983), 87, 1839.

206.An Ab Initio Study of Intramolecular Hydrogen-Bonding Interactions in Four-, Five- and Six-Membered Ring Systems. Philip George, Charles W. Bock and Mendel Trachtman. J. Mol. Struct. (Theochem), (1983), 92, 109.

207.An Ab Initio Study of Relationships Between Bond Lengths and the Harmonic and Anharmonic Cross Coupling Constants Involving Double Bonds in Hetero-Atom Substituted Conjugated Dienes. Charles W. Bock, Mendel Trachtman and Philip George. Chem. Phys., (1982), 73, 179.

208.An Ab Initio Study of the Geometry of the C-C(H)=O Group, the FC-C2 Stretching Force Constant, and the fC=O, C-C Coupling Constant in Conjugated Mono-Substituted Carbonyl Compounds. Charles W. Bock, Mendel Trachtman and Philip George. J. Comp. Chem., (1982), 68, 143.

209.An Ab Initio Study of the Relationships Between the O-H Bond Length and the Harmonic and Anharmonic Stretching Force Constants for Planar Molecules Containing C-OH, N-OH, and O-OH Groups. Charles W. Bock, Mendel Trachtman and Philip George. J. Comp. Chem., (1982), 3, 512.

210.The Evaluation of Stabilization Energies (Empirical Resonance Energies) for Benzene, Porphine, and [18] Annulene from Thermochemical Data, and from Ab Initio Calculations. Philip George, Charles W. Bock and Mendel Trachtman. In the Biological Chemistry of Iron, ed. H.G. Dunford, B. Dolphin and K.N. Raymond, L. Sieker, D. Reidel Pub. Comp. Dordrecht, Holland, (1982), 273.

211.An Ab Initio Study of the Geometry, Energy, and Selected Force Constants for the Three Planar Conformers of Carbonic Acid, and the Bicarbonate Ion; and of the Energy for the Reaction H2O + CO2 H2CO3. Philip George, Charles W. Bock and Mendel Trachtman. J. Comp. Chem., (1982), 3, 283.

212.An Ab Initio Study of the Geometry and Energy of the Four Planar Conformers of Glyoxylic Acid and the Glyoxylate Ion. Philip George, Charles W. Bock and Mendel Trachtman. J. Mol. Struct. (Theochem), (1982), 87, 1.

213.A Comparison of Selected Force Constants Derived from Ab Initio Calculations on B-Hydroxyacrolein, Acrolein, Perfomic Acid and Formic Acid. Charles W. Bock, Mendel Trachtman and Philip George. J. Comp. Chem., (1981), 3, 182.

214.An Ab Initio Study of the Influence of Substituents and Intramolecular Hydrogen Bonding on the Carbonyl Bond Length and Stretching Force Constant. I. Monosubstituted Carbonyl Compounds. Charles W. Bock, Mendel Trachtman and Philip George. J. Comp. Chem., (1981), 2, 30.

215.A Comparative Ab Initio Study of the Structures, Dipole Moments, Force Fields, and Anharmonic Frequencies of Formamide and Thioformamide. Charles W. Bock, Mendel Trachtman and Philip George. J. Mol. Spectrosc., (1981), 89, 76.

216.A Comparison of Selected Force Constants Derived from Ab Initio Calculations on P-Hydroxyacrolein, Acrolein, Performic Acid and Formic Acid. Charles W. Bock, Mendel Trachtman and Philip George. J. Comp. Chem., (1981), 2, 182.

217.A Comparative Ab Initio Study of the Geometry and Force Field of Thionformic Acid with Formic and Thiolformic Acids. Philip George, Charles W. Bock and Ann Schmiedekamp. J. Mol. Struct. (Theochem.), (1981), 76, 363.

218.Ab Initio Calculation of Distortion and Bonding Energy Components of the Cis-Trans Conversion Energy for Formic, Thiolformic and Thionformic Acids. Philip George, Charles W. Bock and Ann Schmiedekamp. Chem. Phys. Letters, (1981), 80, 127.

219.A Reassessment of Some Restricted Hartree-Fock Limit Molecular Energies, and an Investigation of the Applicability of Ermler and Kern’s Procedure for Their Estimation. Philip George, Mendel Trachtman and Charles W. Bock. J. Comp. Chem., (1981), 2, 334.

220.An Ab Initio Study of Some Structural Features and the Rotational Barriers in Performic Acid, Formic Acid, and Hydrogen Peroxide. Charles W. Bock, Philip George and Mendel Trachtman. J. Mol. Struct., (1981), 71, 327.

221.An Ab Initio Study of the Structures and the Harmonic and Anharmonic Stretching Force Constants of the Cyanides HCN, LiCN, FCN, CICN and Isocyanides HNC, LiNC, FNC and CLNC. Ann Schmiedekamp, Charles W. Bock and Philip George. J. Mol. Struct., (1980), 67, 107.

222.An Ab Initio Study of the Geometry and Energy of Six Planar Conformers of B-hydroxyacrolein. Philip George, Charles W. Bock and Mendel Trachtman. J. Comp. Chem., (1980), 1, 373.

223.An Ab Initio Study of the In-Plane Harmonic Force Field and Fundamental Vibration Frequencies of Cis- and Trans-1,3-Butadiene. Charles W. Bock, Mendel Trachtman and Philip George. J. Mol. Spectrosc., (1980), 84, 243.

224.An Ab Initio Study of the Harmonic and Anharmonic Force Field and Fundamental Vibrational Frequencies of Performic Acid. Charles W. Bock, Mendel Trachtman and Philip George. J. Mol. Spectrosc., (1980), 84, 256.

225.An Ab Initio Study of the Cis- and Trans-Conformers of 1,3-Butadiene, Acrolein and Glyoxal: Evidence for a Stabilizing Interaction in Cis-Acrolein. Philip George, Charles W. Bock and Mendel Trachtman. J. Mol. Struct., (1980), 69, 183.

226.An Ab Initio Study of the Geometry, Harmonic and Anharmonic Force Fields and Fundamental Vibrational Frequencies of Cis- and Trans-Thiolformic Acid. Charles W. Bock, Mendel Trachtman and Philip George. J. Comp. Chem., (1980), 1, 167.

227.An Ab Initio Study of the Geometries, Anharmonic Force Fields and Fundamental Vibration Frequencies of Cis- and Trans-Formic Acid. Charles W. Bock, Mendel Trachtman and Philip George. J. Mol. Spectrosc., (1980), 80, 131.

228.Pi-Orbital Electron Energy Contributions to Chemical Reactions Heats. Reactions Involving Only Linear Molecules Containing Up to Three First Row Atoms. Philip George, Mendel Trachtman and Charles W. Bock. Int. J. Quantum Chem., (1980), 17, 599.

229.An Ab Initio Study of the Structure, In-Plane Harmonic Force Field and Vibration Frequencies of Cis- and Trans-Acrolein. Charles W. Bock, Philip George and Mendel Trachtman. J. Mol. Spectrosc., (1979), 78, 298.

230.An Ab Initio Study of the In-Plane Harmonic Force Field and Frequencies of Cis- and Trans-Glyoxal. Charles W. Bock, Philip George and Mendel Trachtman. J. Mol. Spectrosc., (1979), 78, 248.

231.STO-3G Study of the Geometry and Stability of the Cross-Conjugated Polyenes 3-Methyllene-1,4-Pentadiene, 3,6-Dimethylene-1,4-Cyclohexadiene, and Trimethylenecyclopropane. A. Banks, Charles W. Bock, Philip George, Gilbert J. Mains and Mendel Trachtman. J. Mol. Struct., (1979), 56, 267.

232.An Ab Initio Study of the Harmonic Force Fields and Vibrational Frequencies of Ethylene and Cis- and Trans-1,2-Difluoroethylene. Charles W. Bock, Philip George and Mendel Trachtman. J. Mol. Spectrosc., (1979), 76, 191.

233.Contributions from Inner Shell Electron Energies to Reaction Heats for C1, C2 and C3 Hydrocarbons. Philip George, Charles W. Bock and Mendel Trachtman. Int. J. Quantum Chem., (1979), XV, 423.

234.An Ab Initio Study of the Stability of the Symmetrical and Unsymmetrical Difluoroethylene Relative to Ethylene and Monofluoroethylene. Charles W. Bock, Philip George, Gilbert J. Mains and Mendel Trachtman. J. Chem. Soc., Perkin Trans., (1979), 6, 814.

235.An Ab Initio Study of the Dependence of Molecular Geometry on Basis Set II. Acetylene. Charles W. Bock, Philip George and Mendel Trachtman. J. Mol. Struct., (1979), 51, 307.

236.A Reappraisal of the Structure of the Second Stable Conformer of 1,3-Butadiene. Charles W. Bock, Philip George, Mendel Trachtman and Murry Zanger. J. Chem. Soc., (1979), 26.

237.An Ab Initio Study of the Dependence of Molecular Geometry on Basis Set I. Ethylene. Charles W. Bock, Philip George, Gilbert J. Mains and Mendel Trachtman. J. Mol. Struct., (1978), 49, 215.

238.A Theoretical Study of the Structure of Glyoxal. Charles W. Bock, Philip George, Gilbert J. Mains and Mendel Trachtman. J. Mol. Struct., (1978), 49, 211.

239.Attractive-Dominant and Repulsive-Dominant Hydrocarbon Reactions. Philip George, Charles W. Bock, Mendel Trachtman and Allister M. Brett. Int. J. Quantum Chem., (1978), XIII, 271.

240.A Theoretical Study of the Structure and Spectrum of 1,3,5-Hexatriene II. Gilbert J. Mains, Philip George, Charles W. Bock, Mendel Trachtman and Allister M. Brett. J. Mol. Struct., (1977), 41, 87.

241.Correlation Energy Contributions to Reaction Heats. Philip George, Mendel Trachtman, Allister M. Brett and Charles W. Bock. Int. J. Quantum Chem., (1977), 12, 61.

242.A Comparison of Various Isodesmic and Homodesmotic Reaction Heats with Values Derived from Published Ab Initio Molecular Orbital Calculations. Philip George, Mendel Trachtman, Allister M. Brett and Charles W. Bock. J. Chem. Soc., Perkin II, (1977), 1036.

243.A Theoretical Study of the Structure and Spectrum of 1,3,5-Hexatriene I. Gilbert J. Mains, Philip George, Mendel Trachtman, Allister M. Brett and Charles W. Bock. J. Mol. Struct., (1977), 36, 317.

244.The Use of 90º -1,3-Butadiene as a Reference Structure for the Evaluation of Stabilization Energies for Benzene and Other Conjugated Cyclic Hydrocarbons. Philip George, Mendel Trachtman, Charles W. Bock and Allister M. Brett. Tetrahedron, (1976), 32, 1357.

245.Homodesmotic Reactions for the Assessment of Stabilization Energies in Benzenoid and Other Conjugated Cyclic Hydrocarbons. Philip George, Mendel Trachtman, Charles W. Bock and Allister M. Brett. J. Chem. Soc., (1976), Perkin II, 1222.

246.Comparison of Unitary and Pade Sums of the Perturbation Series for the Scattering of a Spinless Particle from a Yakawa Potential. Charles W. Bock, Richard D. Haracz and Carey M. Rosenthal. Phys. Rev., (1976), A13, 2028.

247.An Alternative Approach to the Problem of Assessing Destabilization Energies (Strain Energies) in Cyclic Hydrocarbons. Philip George, Mendel Trachtman, Charles W. Bock and Allister M. Brett. Tetrahedron, (1976), 32, 317.

248.An Alternative Approach to the Problem of Assessing Stabilization Energies in Cyclic Conjugated Hydrocarbons. Philip George, Mendel Trachtman, Charles W. Bock and Allister M. Brett. Theor. Chim. Acta, (1975), 38, 121.

249.Ambiguities in the Derivation of Phase Parameters from a Perturbative Model for Elastic Nucleon-Nucleon Scattering. Charles W. Bock and Richard D. Haracz. Phys. Rev., (1975), D12, 3765.

250.Nonlinear Model for Elastic Nucleon-Nucleon Scattering Outside the Core. Charles W. Bock and Richard D. Haracz. Phys. Rev., (1975), D11, 2662.

251.Damped Pseudoscalar- and Vector-Meson Model for Nucleon-Nucleon Scattering. Charles W. Bock and Richard D. Haracz. Phys. Rev., (1972), D6, 1373.

252.Damped One- and Two-Pion-Exchange Contributions to Relativistic Nucleon-Nucleon Scattering. Charles W. Bock and Richard D. Haracz. Phys. Rev., (1972), D5, 39.

Research Interests

Computational Chemistry

Project #1

Dative boron-nitrogen type bonds are useful structural directing elements in supramolecular chemistry, and have found novel applications in tissue engineering and regenerative medicine. One novel application is the use of phenylboronate containing copolymers (PBCCs) currently under development as molecular scaffolds with poly(vinyl alcohols) (PVAs). A key feature of PBCC-PVAs is their biodegradability, allowing them to be removed easily from wounds after healing, requiring only a fructose solution to disintegrate the polymer. Proximal amine groups are crucial for protecting the phenyl boronic acid (PBA) portion of the PBCC while in the aqueous phase.

The disruption of a boron-nitrogen dative bond has long been implicated as the mechanism for fluorescence turn-on in arylboronic acid diol sensors. However, recent evidence suggests that a boron-nitrogen dative bond plays a lesser role, and an inserted water molecule is more likely to modulate fluorescence by coordinating the nitrogen and boron atoms.

We employ computational methods to study boron-nitrogen bonds, boronic/borinic acids, boroxines, boron-based sensors, etc.

A Comparison of the Structure and Bonding in the Donor-Acceptor Complexes H3N→BR(OH)2 and H3N→BRH(OH) (R = H; NH2, OH, and F): A Computational Investigation, J. D. Larkin and C. W. Bock (in preparation).

1. Monosubstituted Phenylboronic Acids, R-B(OH)2 (R = C6H5, C6H4CH3, C6H4NH2, C6H4OH, and C6H4F): A Computational Investigation, N.Z.Rao, J.D.Larkin, C.W.Bock, Struct. Chem.28, 945-955, 2017. doi:10.1007/s11224-016-0897-4.

2. A comparison of the structure and bonding in the aliphatic boronic R–B(OH)2 and borinic R–BH(OH) acids (R=H; NH2, OH, and F): a computational investigation, N.Z.Rao, J.D.Larkin, C.W.Bock, Struct. Chem. 27, 1081-1091, 2016; DOI: 10.1007/s11224-015-0730-5.

3. A computational investigation of monosubstituted boroxines (RH2B3O3): structure and formation, Niny Z. Rao, Joseph D. Larkin, Charles W. Bock, Struct. Chem. 26, 1151-1162, 2016; DOI 10.1007/s11224-015-0577-9.

Project #2

Linear polyenes and their derivatives (e.g. the photobiologically significant carotenoids, retinoids, etc.) are ubiquitous in nature and play important structural and regulatory functions in a range of biological processes, including photosynthesis, vision, and energy production. In addition, some polyene macrolides are known to have antifungal properties, e.g. amphotericin, candicidin, nystatin, polyfungin, filipin, etc. Polyene lipids have shown promise as alternatives to established fluorescent labels. Conjugated p-electron systems also play vital roles in pericyclic reactions, in homodesmotic reactions for the thermodynamic evaluation of aromaticity and strain energies, in polymer science, and in nonlinear optics. When doped, longer polyenes act as electrical conductors. These organic conducting polymers have found a variety of applications in plastic electronic devices, including transistors and solar cells.

We employ computational methods to study the properties of linear polyenes and their derivatives.

George R. De Maré, Charles W. Bock, Energies of Selected Conformers/Rotamers of the Unsubstituted Linear Polyenes C2nH2n+2: Results at the B3LYP/6-311++G(d,p) (n=2-14) and MP2(FC)/aug-cc-pVDZ (n=2-7) Computational Levels, G.R. De Maré, C.W. Bock, Chemical Data Collections 15-16, 97-106, 2018. doi.org/10.1016/j.cdc.2018.04.005.