Structure, energy, vibrational frequencies, and potential energy curve of 2,3,7,8-tetrachlorinated dibenzo-p-dioxin: Ab initio MO studies

Journal of Physical Chemistry

Volumn 100, Issue 12, 1996, Pages 4810-4814

  Fujii, Toshihiro ^a   Tanaka, Kenji ^a   Tokiwa, Hiroaki ^a,b   Soma, Yuko ^a  

^a NATIONAL INSTITUTE FOR ENVIRONMENTAL STUDIES   (Japan)

^b RIKKYO UNIVERSITY   (Japan)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 0000005948     PISSN: 00223654     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp952704e     Document Type: Article

References (24)

1. Bumb, R. R.; Crummett, W. B.; Cutie, S. S.; Gledhill, J. R.; Hummel, R. H.; Kagel, R. O.; Lamparski, L. L.; Luoma, E. V.; Miller, D. L.; Nestrick, T. J.; Shadoff, L. A.; Stehl, R. H.; Woods, J. S. Science 1980, 210, 385.
2. Karasek, F. W.; Onuska, F. I. Anal. Chem. 1982, 54, 309A.
3. Travis, C. A.; Hattemer-Frey, H. A. Chemosphere 1990, 20, 729.
4. Kimbrough, R. D. Arch. Environ. Health 1972, 25, 125.
5. Aitio, A.; Hesso, A.; Luotamo, M.; Rosenberg, C. Chemosphere (Special Issue on Chlorinated Dioxins and Related Compounds) 1993, 27, 516.
6. Reddy, V. V.; Patterson, D. G., Jr.; Grainger, G. Chemosphere 1989, 18, 1.
7. Makino, M.; Kamiya, M.; Matsushita, H. Chemosphere 1992, 24, 291.
8. Koester, C. J.; Hites, R. A. Chemosphere 1988, 17, 2355.
9. Cheney, B. V.; Tolly, T. Int. J. Quantum Chem. 1979, 16, 87.
10. Schaefer, T.; Sebastian, R. THEOCHEM 1990, 204, 41.
11. McKinney, J. D.; Chae, K.; McConnell, E. E.; Birnbaum, L. S. Environ. Health Perspect. 1985, 60, 57.
12. Grainger, J.; Reddy, V. V.; Patterson, D. G., Jr. Chemosphere 1989, 18, 981.
13. Wratten, R. J.; Ali, M. A. Mol. Phys. 1967, 13, 233.
14. Baldo, M.; Irgolic, K. J.; Nicolini, M.; Pappalardo, G. C.; Viti, V. J. Chem. Soc., Faraday Trans. 2 1983, 79, 1633.
15. Davis, M.; Swain, J. J. Chem. Soc., Faraday Trans. 2 1971, 67, 1637.
16. Koga, Y.; Takahashi, H.; Higashi, K. Bull. Chem. Soc. Jpn. 1973, 46, 3359.
17. Aroney, M. J.; Hoskins, G. M.; LeFevri, R. J. W.; Pierens, P. K.; Radford, D. W. Aust. J. Chem. 1969, 2, 159.
18. Frisch, A. M.; Trucks, G. W.; Head-Gordon, M.; Gill, P. M. W.; Wong, M. W.; Foresman, J. B.; Johnson, B. G.; Schlegel, H. B.; Robb, M. A.; Replogle, E. S.; Gomperts, R.; Andres, J. L.; Raghavachari, K.; Binkley, J. S.; Gonzales, C.; Martin, R. L.; Fox, D. J.; Defrees, D. J.; Baker, J.; Stewart, J. J. P.; Pople, J. A. Gaussian 92; Gaussian, Inc.: Pittsburgh, PA, 1992.
19. Clark, T.; Chandrasekhar, J.; Spitznagel, G. W.; Schleyer, P. v. R. J. Comp. Chem. 1983, 4, 294.
20. Boer, F. P.; Neuman, M. A.; Van Remoortere, F. P.; North, P. P.; Rinn, H. W. Adv. Chem. Ser. 1973, 120, 1.
21. Hehre, W. J.; Radom, L.; Schleyer, P. v. R.; Pople, J. A. Ab Initio Molecular Orbital Theory; Wiley: New York, 1986; Chapter 4, p 86.
22. Demiralp, E.; Goddard, W. A., III. J. Phys. Chem. 1994, 98, 9781.
23. Grainger, J.; Reddy, V. V.; Patterson, D. G., Jr. Appl. Spectrosc. 1988, 42, 643.
24. Higashi, K.; Uyeo, S. J. Chem. Soc. Jpn. 1941, 62, 396.