Application of molecular cluster models to study the amino acid L-α-alanine and its derived radicals in the crystalline state

International Journal of Quantum Chemistry

Volumn 91, Issue 3 SPEC, 2003, Pages 511-516

  Pauwels, E ^a   Van Speybroeck, V ^a   Waroquier, M ^a  

^a GHENT UNIVERSITY   (Belgium)

Author keywords

Condensed phase; Crystalline state; L alanine; Molecular cluster models

Indexed keywords

COMPUTER SIMULATION; CRYSTALLINE MATERIALS; FREE RADICALS; MOLECULES; NEUTRON DIFFRACTION;

ALANINE; CONDENSED PHASE; HYPERFINE COUPLING CONSTANT; MOLECULAR CLUSTER METHODS;

AMINO ACIDS;

EID: 0037455075     PISSN: 00207608     EISSN: None     Source Type: Journal    
DOI: 10.1002/qua.10409     Document Type: Article

References (30)

1. Saebo, S; Klewe, B.; Samdal, S. Chem Phys Lett 1983, 97, 499.
2. Almlöf, J.; Kvick, A.; Thomas, J. O. J Chem Phys 1973, 59, 3901
3. Bridet, J.; Fliszáz, S.; Odiot, S.; Pick, R. Int J Quantum Chem 1983, 24, 687
4. Mombourquette, M. J.; Weil, J. A.; Mezey, P. G. Can J Chem 1984, 62, 21
5. Ángyán, J. G.; Silvi, B. J Chem Phys 1987, 86, 6957
6. Helgaker, T. U.; Klewe, B. Acta Chem Scand A 1988, 42, 269
7. Popelier, P.; Lenstra, A. T. H.; Van Alsenoy, C.; Geise, H. J. Acta Chem Scand A 1988, 42, 539
8. Popelier, P.; Lenstra, A. T. H.; Van Alsenoy, C.; Geise, H. J. J Am Chem Soc 1989, 111, 5658
9. Popelier, P.; Lenstra, A. T. H.; Van Alsenoy, C.; Geise, H. J. Struct Chem 1991, 2, 3.
10. Fülscher, M. P.; Mehler, E. L. J Comput Chem 1991, 12, 811
11. Liao, M.; Zhang, Q. J Solid State Chem 1999, 146, 239.
12. Peeters, A.; Van Alsenoy, C.; Lenstra, A. T. H.; Geise, H. J. J Chem Phys 1995, 103, 6608
13. Rousseau, B.; Keuleers, R.; Desseyn, H. Q.; Geise, H. J.; Van Alsenoy, C. Chem Phys Lett 1999, 302, 55
14. Plazanet, M.; Johnson, M. R.; Kearley, G. J. Physica B 2000, 276-278, 228.
15. Lehmann, M. S.; Koetzle, T. F.; Hamilton, W. C. J Am Chem Soc 1972, 94, 2657.
16. Levine, I. N. Quantum Chemistry; Prentice-Hall: Englewood Cliff, 1991; Chapter 16.
17. Maseras, F.; Morokuma, K. J Comput Chem 1995, 16, 1170
18. Svensson, M.; Humbel, S.; Froese, R. D. J.; Matsubara, T.; Sieber, S.; Morokuma, K. J Phys Chem 1996, 100, 19357
19. Humbel, S.; Sieber, S.; Morokuma, K. J Chem Phys 1996, 105, 1959
20. Matsubara, T.; Sieber, S.; Morokuma, K. Int J Quantum Chem 1996, 60, 1101
21. Dapprich, S.; Komaromi, I.; Byun, K. S.; Morokuma, K.; Frisch, M. J. J Mol Struct Theochem 1999, 462, 1.
22. Pauwels, E.; Van Speybroeck, V,; Lahorte, P.; Waroquier, M. J Chem Phys A 2001, 105, 8794.
23. Ding, Y.; Krogh-Jespersen, K. Chem Phys Lett 1992, 199, 261.
24. Lahorte, P.; De Proft, F.; Vanhaelewyn, G.; Masschaele, B.; Cauwels, P.; Callens, F.; Geerlings, P.; Mondelaers, W. J Phys Chem A 1999, 103, 6650.
25. Ban F.; Wetmore, S. D.; Boyd, R. J. J Phys Chem A 1999, 103, 4303.
26. Onsager, L. J Am Chem Soc 1936, 58, 1486
27. Wong, M. W.; Frisch, M. J.; Wiberg, K. B. J Am Chem Soc 1991, 113, 4776
28. Wong, M. W.; Wiberg, K. B.; Frisch, M. J. J Chem Phys 1991, 95, 8991
29. Wong, M. W.; Wiberg, K. B.; Frisch, M. J. J Am Chem Soc 1992, 114, 523
30. Wong, M. W.; Wiberg, K. B.; Frisch, M. J. J Am Chem Soc 1992, 114, 1645.