Ab initio study of the relative energies and properties of fluoroborazines

Journal of Physical Chemistry A

Volumn 101, Issue 49, 1997, Pages 9410-9414

  Parker, James K ^a   Davis, Steven R ^a  

^a UNIVERSITY OF MISSISSIPPI   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

CHEMICAL BONDS; COMPUTATIONAL METHODS; DERIVATIVES; PERTURBATION TECHNIQUES;

DENSITY FUNCTIONAL THEORY (DFT); FLUOROBORAZINES;

FLUORINE COMPOUNDS;

EID: 0031553324     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp971144b     Document Type: Article

References (18)

1. Hehre, W. J.; Radom, L.; Schleyer, P.; Pople, J. A. Ab Initio Molecular Orbital Theory; Wiley: New York, 1986.
2. Szabo, A.; Ostlund, N. S. Modern Quantum Chemistry; Dover: New York, 1989.
3. Becke, A. D. J. Chem. Phys. 1993, 98, 5648.
4. Niedenzu, K.; Sawodny, W.; Watanabe, H.; Dawson, J. W.; Totani, T.; Weber, W. Inorg. Chem. 1967, 6, 1453.
5. Harshbarger, W.; Lee, G.; Porter, R. F.; Bauer, S. H. Inorg. Chem. 1969, 8, 1683.
6. Boese, R.; Maulitz, A. H.; Stellberg, P. Chem. Ber. 1994, 127, 1887.
7. Ramondo, F.; Portalone, G.; Bencivenni, L. Journal of Molecular Structure (THEOCHEM) 1991, 236, 29.
8. Bowser, J. R. Inorganic Chemistry; Brooks/Cole Publishing Co.: Belmont, CA, 1993; p 410.
9. Guest, M. F.; Hillier, I. H.; Shenton, I. C. Tetrahedron 1975, 31, 1943.
10. Beyer, H.; Hynes, J. B.; Jenne, H.; Niedenzu, K. Boron-Nitrogen Chemistry: Advances in Chemistry Series 42; R. F. Gould, Ed.; American Chemical Society: Washington, D. C.; 1964; p 266.
11. Gaussian 94, Revision D.4; M. J. Frisch, G. W. Trucks, H. B. Schlegel, P. M. W. Gill, B. G. Johnson, M. A. Robb, J. R. Cheeseman, T. Keith, G. A. Petersson, J. A. Montgomery, K. Raghavachari, M. A. Al-Laham, V. G. Zakrzewski, J. V. Ortiz, J. B. Foresman, J. Cioslowski, B. B. Stefanov, A. Nanayakkara, M. Challacombe, C. Y. Peng, P. Y. Ayala, W. Chen, M. W. Wong, J. L. Andres, E. S. Replogle, R. Gomperts, R. L. Martin, D. J. Fox, J. S. Binkley, D. J. Defrees, J. Baker, J. P. Stewart, M. Head-Gordon, C. Gonzalez, and J. A. Pople, Gaussian, Inc.: Pittsburgh PA, 1995.
12. Oxford Molecular Group, Burnsville, MN, 55337.
13. Foresman, J. B.; Frisch, K. Exploring Chemistry with Electronic Structure Methods, 2nd ed.; Gaussian, Inc.: Pittsburgh, PA, 1996.
14. Davis, Michael I. Electron Diffraction in Gases; Marcel Dekker, Inc.: New York, 1971.
15. Bauer, S. H.; Katada, K.; Kimura, K. Structural Chemistry and Molecular Biology: A. Rich and N. Davidson, Eds., W. H. Freeman and Co.: Calif., 1968; p 653.
16. Bent, H. A.; J. Chem. Educ. 1960, 37, 616.
17. Margrave, J. L.; Lagow, R. J. Paper presented at Summer Symposium on Fluorine Chemistry, Marquette University: Milwaukee, WI, June 1970.
18. Lloyd, D. R.; Lynaugh, N. Philos. Trans. R. Soc. London 1970, 268A, 97.