Study of electron densities of methyl acetate, N-methylacetamide and N,N′-dimethylurea by quantum mechanical investigations. Part 1. Gas phase

Journal of the Chemical Society. Perkin Transactions 2

Volumn 7, Issue , 1996, Pages 1397-1401

  Kallies, Bernd ^a   Mitzner, Rolf ^a  

^a UNIVERSITY OF POTSDAM   (Germany)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 54249086288     PISSN: 03009580     EISSN: None     Source Type: Journal    
DOI: 10.1039/P29960001397     Document Type: Article

References (25)

1. R. W. G. Wyckoff and R. B. Corey, Z. Krist., 1934, 89, 462.
2. M. P. Sibi and R. L. Lichter, J. Org. Chem., 1979, 44, 3017.
3. M. Kontoyianni and J. P. Bowen, J. Comput. Chem., 1992, 13, 657.
4. D. A. Dixon and N. Matsuzawa, J. Phys. Chem., 1994, 98, 3967.
5. G. Travagli, Gazz. Chim. Ital., 1958, 88, 1135.
6. A. Warshel, Computer modeling of chemical reactions in enzymes and solutions, Wiley, New York, 1991.
7. E. Jabri, M. B. Carr, R. P. Hausinger and P. A. Karplus, Science, 1995, 268, 998.
8. L. Pauling, The Nature of the Chemical Bond, Cornell University Press, Ithaca, New York, 2nd edn., 1948.
9. GAUSSIAN94, Revision B.1, M. J. Frisch, G. W. Trucks, H. B. Schlegel, P. M. W. Gill, B. G. Johnson, M. A. Robb, J. R. Cheeseman, T. A. Keith, G. A. Petersson, J. A. Montgomery, K. Raghavachari, M. A. Al-Laham, V. G. Zakrzewski, J. V. Ortiz, J. B. Foresman, J. Cioslowski, B. B. Stefanov, A. Nanayakkara, M. Challacombe, C. Y. Peng, P. Y. Ayala, W. Chen, M. W. Wong, J. L. Andres, E. S. Replogle, R. Gomperts, R. L. Martin, D. J. Fox, J. S. Binkley, D. J. Defrees, J. Baker, J. J. P. Stewart, M. Head-Gordon, C. Gonzalez and J. A. Pople, Gaussian, Inc., Pittsburgh PA, 1995.
10. P. C. Hariharan and J. A. Pople, Theor. Chim. Acta, 1973, 28, 213.
11. A. D. Becke, J. Chem. Phys., 1993, 98, 5648.
12. A. D. Becke, Phys. Rev. A, 1988, 38, 3098.
13. C. Lee, W. Yang and R. G. Parr, Phys. Rev. B, 1988, 37, 785.
14. S. H. Vosko, L. Wilk and M. Nusair, Can. J. Phys., 1980, 58, 1200.
15. P. W. Atkins, Physikalische Chemie, VCH, Weinheim, 1st edn., 1988.
16. A. E. Reed, R. B. Weinstock and F. Weinhold, J. Chem. Phys., 1985, 83, 735.
17. J. P. Foster and F. Weinhold, J. Am. Chem. Soc., 1980, 102, 7211.
18. A. E. Reed, L. A. Curtiss and F. Weinhold, Chem. Rev., 1988, 88, 899.
19. A. E. Reed and F. Weinhold, QCPE Bull., 1985, 5, 141.
20. D. Cook, J. Am. Chem. Soc., 1958, 80, 49.
21. R. G. Parr and W. Yang, Density-Functional Theory of Atoms and Molecules, Oxford University Press, New York, 1989.
22. P.-O. Löwdin, Phys. Rev., 1955, 97, 1474.
23. R. S. Mulliken, J. Chem. Phys., 1955, 23, 1833.
24. C. A. Coulson, Valence, Clarendon Press, Oxford, 2nd edn., 1953.
25. M. W. Wong and K. B. Wiberg, J. Phys. Chem., 1992, 96, 668.