Molecular orbital studies of crystalline nitroanilines

Journal of Physical Chemistry

Volumn 100, Issue 23, 1996, Pages 9638-9648

  Turi, László ^a,b   Dannenberg, J J ^a  

^a CITY UNIVERSITY OF NEW YORK   (United States)

^b EÖTVÖS LORÁND UNIVERSITY   (Hungary)

Author keywords

[No Author keywords available]

Indexed keywords

CALCULATIONS; CRYSTAL STRUCTURE; CRYSTALLINE MATERIALS; HYDROGEN BONDS; MOLECULAR DYNAMICS; ORGANIC COMPOUNDS;

INTERMOLECULAR INTERACTIONS; MOLECULAR ORBITALS; NITROANILINES;

NITROGEN COMPOUNDS;

EID: 0030572238     PISSN: 00223654     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp960034m     Document Type: Article

References (18)

1. Turi, L.; Dannenberg, J. J. J. Am. Chem. Soc. 1994, 116, 8714.
2. Turi, L.; Dannenberg, J. J. Chem. Mater. 1994, 6, 1313.
3. Turi, L.; Dannenberg, J. J. J. Phys. Chem. 1992, 96, 5819.
4. Vinson, L. K.; Dannenberg, J. J. J. Am. Chem. Soc. 1989, 111, 2777.
5. Panunto, T. W.; Urbanczyk-Lipkowska, Z.; Johnson, R.; Etter, M. C. J. Am. Chem. Soc. 1987, 109, 7786.
6. Dannenberg, J. J. In Materials for Nonlinear Optics; Marder, S. R., Sohn, J. E., Stucky, G. D., Eds.; ACS Symposium Series 455; American Chemical Society: Washington, DC, 1991; p 457.
7. Zyss, J.; Oudar, J. L. Phys. Rev. A 1982, 26, 2028.
8. Turi, L.; Dannenberg, J. J. J. Phys. Chem. 1995, 99, 639.
9. Dewar, M. J. S.; Zoebisch, E. G.; Healy, E. F.; Stewart, J. J. P. J. Am. Chem. Soc. 1985, 107, 3902.
10. Dewar, M. J. S.; Jie, C.; Yu, J. Tetrahedron 1993, 49, 5003.
11. Stewart, J. J. P. J. Comput. Chem. 1989, 10, 209.
12. Trueblood, K. N.; Goldish, E.; Donohue, J. Acta Crystallogr. 1961, 14, 1009.
13. A referee has pointed out the similarities between our calculational treatment of molecular crystals in this paper (as well as in our previous work) to the aufbau principle described by Kitaigorodoskii. This principle (Kitaigorodskii, A. I. Organic Chemical Crystallography; Consultants Bureau: New York, 1961) has been more recently discussed:
14. Perlstein, A. J. Am. Chem. Soc. 1994, 116, 455.
15. Hoyer, H.; Peperle, W. Z. Electrochemistry 1958, 62, 61.
16. Cox, J. D.; Pilcher, G. Thermochemistry of Organic and Organometallic Compounds; London: Academic Press, 1970; p 334.
17. (a) Dhaneshwar, N. N.; Tavale, S. S.; Pant, L. M. Acta Crystallogr. 1978, B34, 2507.
18. (b) Skapski, A. C.; Stevenson, J. L. J. Chem. Soc., Perkin Trans. 2 1973, 1197.