Molecular Mechanics. The MM3 Force Field for Hydrocarbons. 3. The van der Waals' Potentials and Crystal Data for Aliphatic and Aromatic Hydrocarbons

Journal of the American Chemical Society

Volumn 111, Issue 23, 1989, Pages 8576-8582

  Lii, Jenn Huei ^a   Allinger, Norman L ^a  

^a UNIVERSITY OF GEORGIA   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

HYDROCARBON;

ARTICLE; CRYSTAL; DRUG STRUCTURE; METHODOLOGY; NONHUMAN; THEORETICAL STUDY; THEORY;

EID: 0024804228     PISSN: 00027863     EISSN: 15205126     Source Type: Journal    
DOI: 10.1021/ja00205a003     Document Type: Article

References (45)

1. Burkert, U.; Allinger, N. L. In Molecular Mechanics; American Chemical Society: Washington, DC, 1982.
2. Hill, T. L. J. Chem. Phys. 1948, 16, 399.
3. Allinger, N. L.; Miller, M. A.; van Catledge, F. A.; Hirsch, J. A. J. Am. Chem. Soc. 1967, 89, 4345.
4. Allinger, N. L. J. Am. Chem. Soc. 1977, 99, 8127.
5. Wertz, D. H.; Allinger, N. L. Tetrahedron 1974, 30, 1579.
6. Ermer, O.; Mason, S. A. J. Chem. Soc., Chem. Commun. 1983, 1, 53.
7. Paper 1: Allinger, N. L.; Yuh, Y. H.; Lii, J.-H. J. Am. Chem. Soc., accompanying paper in this issue.
8. Paper 2; Lii, J.-H.; Allinger, N. L. J. Am. Chem. Soc., accompanying paper in this issue.
9. Leibried, G. In Handbuch der Physik, Band VII, Teil 2; Springer: Berlin, 1955.
10. Warshel, A.; Lifson, S. J. Chem. Phys. 1970, 53, 582.
11. Goldstein, H. In Classical Mechanics; Addison-Wesley: Cambridge, MA, 1951.
12. Westheimer, F. H. In Steric Effects in Organic Chemistry; Newman, M. S., Ed.; Wiley; New York, 1956, p 523.
13. Williams, D. E. J. Chem. Phys. 1966, 45, 3770.
14. Williams, D. E. J. Chem. Phys. 1965, 43, 4424.
15. Norman, N.; Mathisen, H. Acta Chem. Scand. 1961, 15, 1755.
16. Norman, N.; Mathisen, H. Acta Chem. Scand. 1967, 21, 127.
17. Norman, N.; Mathisen, H. Acta Chem. Scand. 1972, 26, 3913.
18. Merle, A. M.; Lamotte, M.; Risemberg, S. Chem. Phys. 1978, 22, 207.
19. Rossini, F. D., et al. Natl. Bur. Std. (U.S.) Circ., 1947, C46I. (b) Rossini, F. D. In Selected Values of Physical and Thermodynamic Properties of Hydrocarbons and Related Compounds; Carnegie: Pittsburgh, PA, 1953.
20. Douslin, D. R.; Huffman, H. M. J. Am. Chem. Soc. 1946, 68, 1704. (b) Huffman, H. M.; Parks, G. S.; Barmore, M. J. Am. Chem. Soc. 1931, 53, 3876.
21. Sprague, J. T.; Allinger, N. L. J. Comput. Chem. 1980, 1, 257.
22. Cox, E. G.; Cruickshank, D. W. J.; Smith, J. A. S. Proc. R. Soc. London 1958, A247, 1.
23. Charbonneau, G. P.; Delugeard, Y. Acta Crystallogr. 1976, B32, 1420.
24. Brockway, L. O. J. Chem. Soc. 1939, 1324.
25. Rae, A. J. M.; Mason, R. Proc. R. Soc. London 1968, A304, 487. (b) Banerjee, K.; Salem, L. Mol. Phys. 1966, 11, 405. (c) Craig, D. P.; Mason, R.; Pauling, P.; Santry, D. P. Proc. R. Soc. London 1965, A286, 98.
26. Janda, K. C.; Hemminger, J. C.; Winn, J. S.; Novick, S. E.; Harris, S. J.; Klemperer, W. J. Chem. Phys. 1975, 63, 1419.
27. Steed, J. M.; Dixon, T. A.; Klemperer, W. J. Chem. Phys. 1979, 70, 4940.
28. Langridge-Smith, P. R. R.; Brumbaugh, D. V.; Haynam, C. A.; Levy, D. H. J. Phys. Chem. 1981, 85, 3742.
29. Hopkins, J. B.; Powers, D. E.; Smalley, R. E. J. Phys. Chem. 1981, 85, 3739.
30. Law, K. S.; Schauer, M.; Bernstein, E. R. J. Chem. Phys. 1984, 81, 4871.
31. Petro, A. J. J. Am. Chem. Soc. 1958, 80, 4230.
32. Pettersson, I.; Liljefors, T. J. Comput. Chem. 1987, 8, 1139.
33. Karlstrom, G.; Linse, P.; Walqvist, A.; Joensson, B. J. Am. Chem. Soc. 1983, 105, 3777.
34. Evans, D. J.; Watts, R. O. Mol. Phys. 1976, 31, 83.
35. Allinger, N. L.; Lii, J.-H. J. Comput. Chem. 1987, 8, 1146.
36. Bradley, R. S.; Cleasby, T. G. J. Chem. Soc. 1953, 1690.
37. Frankosky, M.; Aston, J. G. J. Phys. Chem. 1965, 69, 3126.
38. London, F. J. Phys. Chem. 1942, 46, 305. (b) deBoer, J. Physica 1942, 9, 363. (c) Davies, P. L.; Coulson, C. A. Trans. Faraday Soc. 1952, 48, 777. (d) Davies, P. L. Trans. Faraday Soc. 1952, 48, 789.
39. Denbigh, K. G. Trans. Faraday Soc. 1940, 36, 936.
40. Muller, A. Proc. R. Soc. London 1930, A127, 417. (b) Norman, N.; Mathisen, H. Acta Chem. Scand. 1961, 15, 1747. (c) Norman, N.; Mathisen, H. Acta. Chem. Scand. 1964, 18, 353.
41. Li, F. Ph.D. Dissertation, University of Georgia, Aug 1987.
42. Bastiansen, O.; Traetteberg, M. Tetrahedron 1962, 17, 147. (b) Barrett, R. M.; Steele, D. J. Mol. Struct. 1972, 11, 105.
43. Fitzwater, S.; Bartell, L. S. J. Am. Chem. Soc. 1976, 98, 5107.
44. Kochanski, E. J. Chem. Phys. 1973, 58, 5823.
45. Wiberg, K. B.; Murcko, M. A. J. Comput. Chem. 1987, 8, 1124.