Quantum-mechanical and molecular mechanics conformational analysis of 1,5-cyclooctadiene

Journal of Computational Chemistry

Volumn 18, Issue 2, 1997, Pages 254-259

  Rocha, Willian R ^a   De Almeida, Wagner B ^a  

^a FEDERAL UNIVERSITY OF MINAS GERAIS   (Brazil)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 0000964736     PISSN: 01928651     EISSN: None     Source Type: Journal    
DOI: 10.1002/(SICI)1096-987X(19970130)18:2<254::AID-JCC9>3.0.CO;2-U     Document Type: Article

References (23)

1. (a) J. A. Ibers and R. G. Snyder, Acta Crystallogr., 15, 923 (1962)
2. (b) J. H. van der Hender and W. C. Baird, J. Am. Chem. Soc., 85, 1009 (1963)
3. (c) M. D. Glick and L. F. Dahl, J. Organomet. Chem., 3, 200 (1965).
4. K. Hagner, L. Hedberg, and K. Hedberg, J. Phys. Chem., 86, 117 (1982).
5. P. J. Hendra and D. B. Powell, Spectrochim. Acta, 17, 913 (1961).
6. F. A. L. Anet and L. Kozerski, J. Am. Chem. Soc., 95, 3407 (1973).
7. (a) N. L. Allinger and J. T. Sprague, Tetrahedron, 31, 21 (1975)
8. (b) O. Ermer, J. Am. Chem. Soc., 98, 3964 (1976).
9. A. M. G. Do Val., A. C. Guimarães, and W. B. De Almeida, J. Heterocyc. Chem., 32, 557 (1995).
10. W. B. De Almeida, A. M. G. Do Val, H. F. Dos Santos, and A. C. Guimarães, In Annals of The Third Latin American Conference on Physical Organic Chemistry, Florianópolis, Brazil, (1996) in press.
11. H. F. Dos Santos, A. M. G. Do Val, A. C. Guimarães, and W. B. De Almeida, Inf. Tecnol. to appear.
12. N. L. Allinger and Y. Fan, J. Comput. Chem., 14, 655 (1993), and references therein.
13. C. Moller and M. S. Plesset, Phys. Rev., 46, 618 (1934).
14. M. W. Schimidt, K. K. Baldridge, J. A. Boatz, S. T. Elbert, M. S. Gordon, J. H. Jensen, S. Kosek, N. Matsunaga, K. A. Nguyen, S. J. Su, T. L. Windus, M. Dupuis, and J. A. Montgomery, J. Comput. Chem., 14, 1347 (1993).
15. S. Huzinaga, J. Andzelm, M. Klobukowski, E. Radzio Andzelm, Y. Sakai, and H. Tatewaki, Gaussian Basis Sets for Molecular Calculations, Elsevier, Amsterdam, 1984.
16. (a) R. Ditchfield, W. J. Hehre, and J. A. Pople, J. Chem. Phys., 54, 724 (1971)
17. (b) W. J. Hehre, R. Ditchfield, and J. A. Pople, J. Chem. Phys., 56, 2257 (1972).
18. (a) N. L. Allinger, Y. H. Yuh, and J. H. Lii, J. Am. Chem. Soc., 111, 111 (1989)
19. (b) J. H. Lii and N. L. Allinger, J. Am. Chem. Soc., 111, 8566 (1989)
20. (c) N. L. Allinger, F. Li, and L. Yan, J. Comput. Chem., 11, 848 (1990).
21. M. J. S. Dewar, E. G. Zoebisch, E. F. Healy, and J. J. P. Stewart, J. Am. Chem. Soc., 107, 3902 (1985).
22. (a) J. J. P. Stewart, J. Comput. Chem., 10, 209 (1989)
23. (b) J. J. P. Stewart, J. Comput. Chem., 10, 221 (1989).