Evaluation of N-H bond dissociation energies in some amides using ab initio and density functional methods

Journal of Molecular Structure: THEOCHEM

Volumn 757, Issue 1-3, 2005, Pages 53-59

  Kaur, D ^a   Kaur, Rupinder Preet ^a  

^a GURU NANAK DEV UNIVERSITY   (India)

Author keywords

Ab initio methods; Bond dissociation energy; Composite methods; Density functional theory

Indexed keywords

EID: 28844479678     PISSN: 01661280     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.theochem.2005.07.001     Document Type: Article

References (41)

1. A.G. Gilman, T.W. Rall, A.S. Nies, and P. Taylor The Pharmacological Basis of Therapeutics eighth ed. 1990 Pergamon Press New York
2. M. Lucarini, P. Pedrielli, G.F. Pedulli, D. Valgimigli, P. Gigmes, and P. Tordo J. Am. Chem. Soc. 121 1999 11546
3. S.T. Wlodek, J. Antosiewicz, and J.M. Briggs J. Am. Chem. Soc. 119 1997 8159
4. M. Harel, D.M. Quinn, H.K. Nair, I. Silman, and J.L. Sussman J. Am. Chem. Soc. 118 1996 2340
5. I. Zwirner-Baier, and H.G. Neumann Arch. Toxicol. 72 1998 499
6. M.A. Valentivic, T. Yahia, J.G. Ball, S.K. Hong, P.L. Brown, and G.O. Rankin Toxicology 124 1997 125
7. F. Okumura, O. Ueda, S. Kitamura, and K. Tatsumi Carcinogenesis 16 1995 71
8. M. Jonsson, J. Lind, T.E. Eriksen, and G. Merenyi J. Am. Chem. Soc. 116 1994 1423
9. M. Jonsson, J. Lind, T.E. Eriksen, and G. Merenyi J. Chem. Soc. Perkin Trans. 2 1995 61
10. T. Yamamura, K. Suzuki, T. Yamaguchi, and T. Nishiyama Bull. Chem. Soc. Jpn 70 1997 413
11. K.R. Koch Coord. Chem. Rev. 216 2001 473
12. H. Zollinger Color Chemistry Syntheses, Properties and Applications of Organic Dyes and Pigments second ed. 1991 Wiley-VCH Weinheim, Germany
13. Alireza Fattahi, and Steven R. Kass J. Org. Chem. 69 2004 9176
14. G.A. DiLabio, and D.A. Pratt J. Phys. Chem. A 104 2000 1938
15. Jose R.B. Gomes, Maria D.M.C. Riberio da Silva, and Manuel A.V. Riberio da Silva J. Phys. Chem. A 108 2004 2119
16. Susan L. Boyd, and Russell J. Boyd J. Am. Chem. Soc. 119 1997 4214
17. Ke-Sheng Song, Lei Lui, and Qing-Xiang Guo J. Org. Chem. 68 2003 262
18. David J. Henry, Christopher J. Parkinson, Paul M. Mayer, and Leo Radom J. Phys. Chem. A 105 2001 6750
19. Tore Brinck, Markus Haeberlein, and Mats onsson J. Am. Chem. Soc. 119 1997 4239
20. Ke-Sheng Song, Yu-Hui Cheng, Yao Fu, Lei Lui, Xiao-Song Li, and Qing-Xiang Guo J. Phys. Chem. A 106 2002 6651
21. Zucheng Li, and Jin-Pei Cheng J. Org. Chem. 68 2003 7350
22. M.J. Frisch, C.W. Trucks, H.B. Schiegei, P.M.W. Gill, B.G. Johnson, M.A. Robb, J.R. Cheeseman, T. Keith, G.A. Peterson, J.A. Montgomery, K. Raghavachari, M.A. Al-Laham, V.G. Zakrzewski, J.V. Oritz, J.B. Foresman, C.Y. Peng, P.Y. Ayala, W. Chen, M.W. Wong, Jl. Andres, E.S. Replogle, R. Gomperts, R.L. Martin, D.L. Fox, J.S. Binkley, D.J. Defrees, J. Baken, J.J.P. Steward, M. Head-Gordon, C. Gonzalez, J.A. Pople, gaussian 94, Revision B.2, Gaussian, Inc. Pittsburgh, PA, 1995.
23. L.A. Curtiss, K. Raghavachari, and J.A. Pople J. Chem. Phys. 98 1993 1293
24. L.A. Curtiss, K. Raghavachari, P.C. Redfern, V. Rassolov, and J.A. Pople J. Chem. Phys. 109 1998 7764
25. J.W. Ochterski, G.A. Petersson, and J.A. Montgomery Jr. J. Am. Chem. Soc. 117 1995 11299
26. Donald F. McMillen, and David F. Golden Annu. Rev. Phys. Chem. 33 1982 493
27. Peeter Burk, Ilmar A. Koppel, Alar Rummel, and Aleksander Trummal J. Phys. Chem. A 104 2000 1602
28. Asit K. Chandra, Pham-Cam Nam, and Minh Tho Nguyen J. Phys. Chem. A 107 2003 9182
29. G.A. DiLabio, D.A. Pratt, A.D. LoFaro, and J.S. Wright J. Phys. Chem. A 103 1999 16502
30. Asit.K. Chandra, and Tadafumi Uchimaru Int. J. Mol. Sci. 3 2002 407
31. G.A. DiLabio, A.D. LoFaro, and J.S. Wright J. Phys. Chem. A 103 1999 1653
32. Derek.A. Pratt, James.S. Wright, and K.U. Ingold J. Am. Chem. Soc. 121 1999 4877
33. Pankaj Sinha, Scott E. Boesch, Changming Gu, Ralph A. Wheeler, and Angela K. Wilson J. Phys. Chem. A 108 2004 9213
34. D.A. McQuarrie Statistical Mechanics 1976 Harper & Row New York
35. A.P. Scott, and L. Radom J. Phys. Chem. A 100 1996 16502
36. J.A. Pople, Martin Head-Gordon, D.J. Fox, K. Raghavchari, and L.A. Curtiss J. Chem. Phys. 10 1989 5622
37. J.E. Carpenter, and F. Weinhold J. Mol. Struct. (Theochem) 169 1988 41
38. A.E. Reed, L.A. Curtiss, and F. Weinhold Chem. Rev. 88 1988 899
39. Yong Feng, Lei Liu, Jin-Ti Wang, Hao Huang, and Qing-Xiang Guo J. Chem. Inf. Comput. Sci. 43 2003 2005
40. F.G. Bordwell, J.A. Harrelson Jr., and Tsuei-Yun Lynch J. Org. Chem. 55 1990 3337
41. F.G. Bordwell, and Guo Zhen Ji J. Am. Chem. Soc. 113 1991 8398