Molecular mechanics in crystalline media: The case of (E)-stilbenes

Journal of the American Chemical Society

Volumn 121, Issue 15, 1999, Pages 3767-3772

  Galli, Simona ^a   Mercandelli, Pierluigi ^a   Sironi, Angelo ^a  

^a CNR   (Italy)

Author keywords

[No Author keywords available]

Indexed keywords

STILBENE;

ARTICLE; CRYSTAL STRUCTURE; CRYSTALLIZATION; ENANTIOMER; MOLECULAR DYNAMICS; SIMULATION; SOLID STATE; TEMPERATURE DEPENDENCE; X RAY DIFFRACTION;

EID: 0033594426     PISSN: 00027863     EISSN: None     Source Type: Journal    
DOI: 10.1021/ja9842417     Document Type: Article

References (16)

1. Mercandelli, P.; Moret, M.; Sironi, A. Inorg. Chem. 1998, 37, 2563-2569.
2. Robertson, J. M.; Woodward, I. Proc. R. Soc. London, Ser. A 1937, 162, 568-583.
3. Finder, C. J.; Newton, M. G.; Allinger, N. L. Acta Crystallogr. 1974, B31, 411-415.
4. Bernstein, J. Acta Crystallogr. 1975, B31, 1268-1271.
5. Hoekstra, H. A.; Meertens, P.; Vos, A. Acta Crystallogr. 1975, B31, 2813-2817.
6. Boustra, J. A.; Schouten, A.; Kroon, J. Acta Crystallogr. 1984, C40, 428-431.
7. Tirano-Rives, J.; Fronczek, F. R.; Gandour, R. D. Acta Crystallogr. 1985, C41, 1327-1329. Ogawa, K.; Suzuki, H.; Sakurai, T.; Kobayashi, K.; Kira, A.; Toriumi, K. Acta Crystallogr. 1988, C44, 505-508.
8. Tirano-Rives, J.; Fronczek, F. R.; Gandour, R. D. Acta Crystallogr. 1985, C41, 1327-1329. Ogawa, K.; Suzuki, H.; Sakurai, T.; Kobayashi, K.; Kira, A.; Toriumi, K. Acta Crystallogr. 1988, C44, 505-508.
9. Ogawa, K.; Takashi, S.; Yoshimura, S.; Takeuchi, Y.; Toriumi, K. J. Am. Chem. Soc. 1992, 114, 1041-1051.
10. Harada, J.; Ogawa, K.; Tomoda, S. Acta Crystallogr. 1997, B53, 662-672.
11. Allinger, N. L.; Yuh, Y. H.; Lii, J.-H. J. Am. Chem. Soc. 1989, 111, 8551-8566. Lii, J.-H.; Allinger, N. L. J. Am. Chem. Soc. 1989, 111, 8566-8575. Lii, J.-H.; Allinger, N. L. J. Am. Chem. Soc. 1989, 111, 8576- 8582.
12. Allinger, N. L.; Yuh, Y. H.; Lii, J.-H. J. Am. Chem. Soc. 1989, 111, 8551-8566. Lii, J.-H.; Allinger, N. L. J. Am. Chem. Soc. 1989, 111, 8566-8575. Lii, J.-H.; Allinger, N. L. J. Am. Chem. Soc. 1989, 111, 8576- 8582.
13. Allinger, N. L.; Yuh, Y. H.; Lii, J.-H. J. Am. Chem. Soc. 1989, 111, 8551-8566. Lii, J.-H.; Allinger, N. L. J. Am. Chem. Soc. 1989, 111, 8566-8575. Lii, J.-H.; Allinger, N. L. J. Am. Chem. Soc. 1989, 111, 8576-8582.
14. Bernstein, J.; Mirsky, K. Acta Crystallogr. 1978, A34, 161-165.
15. Computations have been done employing a localized bond model for the stilbene molecules (ITYPE 50 and 2, for the benzene and the ethylene carbon atoms, respectively) because the upgrade of the force-field parameters required by the delocalized model caused the optimization procedure to be unstable. However, we think that a localized model is adequate to describe the shape of the molecules in their minimum energy conformation, as needed to account for the static behaviour of the disordered model, since a very accurate description of torsional deformations is not necessary.
16. Sironi, A. Inorg. Chem. 1996, 35, 1725-1728.