AM1: A New General Purpose Quantum Mechanical Molecular Model1

Journal of the American Chemical Society

Volumn 107, Issue 13, 1985, Pages 3902-3909

  Dewar, Michael J S ^a   Zoebisch, Eve G ^a   Healy, Eamonn F ^a   Stewart, James J P ^a  

^a UNIVERSITY OF TEXAS AT AUSTIN   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 0842341771     PISSN: 00027863     EISSN: 15205126     Source Type: Journal    
DOI: 10.1021/ja00299a024     Document Type: Article

References (25)

1. Part 76 of a series of papers reporting the development and use of quantum mechanical molecular models. For part 75, see: Dewar, M. J. S.; Storch, D. M. J. Am. Chem. Soc., preceding paper in this issue.
2. Dewar, M. J. S. J. Mol. Struct. 1983, 100, 41.
3. Bingham, R. C.; Dewar, M. J. S.; Lo, D. H. J. Am. Chem. Soc. 1975, 97, 1285, 1294, 1302, 1307.
4. Dewar, M. J. S.; Thiel, W. J. Am. Chem. Soc. 1977, 99, 4899, 4907.
5. Dewar, M. J. S.; Rzepa, H. S. J. Am. Chem. Soc. 1978, 100, 784.
6. Dewar, M. J. S.; Yamaguchi, Y.; Suck, S. H. Chem. Phys, Lett. 1978, 59, 541.
7. Dewar, M. J. S.; Ford, G. P.; McKee, M. L.; Rzepa, H. S.; Thiel, W.; Yamaguchi, Y. J. Mol. Struct. 1978, 43, 135.
8. Numerous calculations have shown that the results from MNDO are at least as good as those from MINDO/3. For the latter, see: Dewar, M. J. S.; Ford, G. P. J. Am. Chem. Soc. 1977, 99, 7822.
9. Brown, S. B.; Dewar, M. J. S.; Ford, G. P.; Nelson, D. J.; Rzepa, H. S. J. Am. Chem. Soc. 1978, 100, 7832.
10. (a) Dewar, M. J. S.; Yamaguchi, Y.; Suck, S. H. Chem. Phys. 1979, 43, 145.
11. (b) Dewar, M. J. S.; Stewart, J. J. P., work in course of publication.
12. Dewar, M. J. S.; McKee, M. L. Inorg. Chem. 1978, 17, 1569.
13. Dewar, M. J. S.; McKee, M. L. Inorg, Chem. 1980, 19, 2662.
14. MINDO/3 also reproduces the energies of “nonclassical” carbocations surprisingly effectively. See: Dewar, M. J. S.; Rzepa, H. S. J. Am. Chem. Soc. 1977, 99, 7432.
15. Stewart, J. J. P., unpublished work.
16. Burstein, K. Y.; Isaev, A. N., Theor. Chim. Acta 1984, 64, 397.
17. Oleari, L.; DiSipio, L.; DeMichelis, G. Mol. Phys. 1966, 10, 97.
18. Zoebisch, E. G. Ph.D. Dissertation, The University of Texas at Austin (in preparation).
19. (a) Pople, J. A. Int. J. Mass Spectrom. Ion Phys. 1976, 17, 1.
20. (b) Lathan, W. A.; Curtiss, L. A.; Hehre, W. J.; Lisle, J. B.; Pople, J. A. Prog. Phys. Org. Chem. 1974, 11, 1.
21. Dewar, M. J. S.; Rzepa, H. S. J. Am. Chem. Soc. 1978, 100, 784.
22. (a) Chandrasekhar, J.; Andrade, J. G.; Schleyer, P. v. R. J. Am. Chem. Soc. 1981, 103, 5609.
23. (b) Spitznagel, G. W.; Clark, T.; Chandrasekhar, J.; Schleyer, P. v. R. J. Comput. Chem. 1982, 3, 363.
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25. Breulet, J.; Schaefer, H. F., III J. Am. Chem. Soc. 1984, 106, 1221.