Theoretical and experimental studies of molecular geometry, orbitals, and vibrational spectra of bioactive 3,7-dinitrodibenzobromolium cation

Journal of Physical Chemistry A

Volumn 102, Issue 46, 1998, Pages 9261-9266

  Zhang, Xin Huai ^a   Feng, Yuan Ping ^a   Hou, Zi Jie ^b  

^a NATIONAL UNIVERSITY OF SINGAPORE   (Singapore)

^b LANZHOU UNIVERSITY   (China)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 4644225171     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp981674n     Document Type: Article

References (15)

1. Hermann, E. C., Frank, R. Eds. Computer Aided Drug Design in Industrial Research; Springer-Verlag: Berlin, 1995.
2. Mart, H. J. Phys. Chem. 1996, 100, 13213.
3. Warren, J. H.; Leo, R.; Paul, S.; John, A. P. Ab initio Molecular Orbital Theory; John Wiley & Sons Inc.: New York, 1986.
4. Huang, W. Huaxue Xuebao 1956, 22, 292 (in Chinese).
5. Chen, S.; Wang, C.; Li, D.; Wang, X. Sci. China, Ser. B 1986, 32, 918.
6. Liu, L.; Zheng, R.; Hou, Z. Kexue Tongbao 1989, 10, 783 (in Chinese).
7. Hou, Z.; Zhu, Y.; Wang, Q. Sci. China, Ser. B 1996, 39, 262.
8. Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; Gill, P. M. W.; Johnson, B. G.; Robb, M. A.; Cheeseman, J. R.; Keith, T.; Petersson, G, A.; Montgomery, J. A.; Raghavachari, K.; Al-Laham, M. A.; Zakrzewski, V. G.; Ortiz, J. V.; Foresman, J. B.; Cioslowski, J.; Stefanov, B. B.; Nanayakkara, A.; Challacombe, M.; Peng, C. Y.; Ayala, P. Y.; Chen, W.; Wong, M. W.; Andres, J. L.; Replogle, E. S.; Gomperts, R.; Martin, R. L.; Fox, D. J.; Binkley, J. S.; Defrees, D. J.; Baker, J.; Stewart, J. P.; Head-Gordon, M.; Gonzalez, C.; Pople, J. A. Gaussian 94, Revision C; Gaussian, Inc.: Pittsburgh, PA, 1995.
9. Politzer, P.; Lane, P.; Jayasuriya, K.; Domelsmith, L. N. J. Am. Chem. Soc. 1987, 109, 1899.
10. Jursic, B. S. Int. J. Quantum Chem. 1997, 64, 263.
11. Scott, A. P.; Radom, L. J. Phys. Chem. 1996, 100, 16502.
12. Colthup, N. B.: Daly, L. H.; Wiberley, S. E. Introduction to Infrared and Raman Spectroscopy, 2nd ed.; Academic Press, Inc.: New York, 1975.
13. Pople, J. A.; Scott, A. P.; Wong, M. W.; Radom, L. Isr. J. Chem. 1993, 33, 345.
14. Wong, M. W. Chem. Phys. Lett. 1996, 256, 391-399.
15. Grimes, R. N. Carboranes; Academic Press: New York, 1970.