Equilibrium structures and hyperfine parameters of some fluorinated hydrocarbon radical cations: A DFT B3LYP and MP2 study

Journal of Molecular Structure: THEOCHEM

Volumn 636, Issue 1-3, 2003, Pages 71-79

  Li, Wen Zuo ^a   Huang, Ming Bao ^a  

^a UNIVERSITY OF CHINESE ACADEMY OF SCIENCES   (China)

Author keywords

B3LYP; Equilibrium geometry; Fluorinated hydrocarbon radical cation; Hyperfine structure; MP2

Indexed keywords

2 FLUOROPROPENE; CATION; ETHYLENE; FLUORINATED HYDROCARBON; HEXAFLUORO 1,3 BUTADIENE; PERFLUOROCYCLOPROPANE; RADICAL; UNCLASSIFIED DRUG;

ARTICLE; CALCULATION; CHEMICAL STRUCTURE; DENSITY FUNCTIONAL THEORY; ENERGY; PREDICTION; THEORETICAL STUDY;

EID: 0142010603     PISSN: 01661280     EISSN: None     Source Type: Journal    
DOI: 10.1016/S0166-1280(03)00465-2     Document Type: Article

References (25)

1. A. Hasegawa, M.C.R. Symons, J. Chem. Soc. Faraday Trans. 1 79 (1) (1983) 93.
2. M. Shiotani, H. Kawazoe, J. Sohma, Chem. Phys. Lett. 111 (1984) 254.
3. A. Hasegawa, M. Shiotani, Y. Hama, J. Phys. Chem. 98 (1994) 1834.
4. A. Hasegawa, Y. Itagaki, M. Shiotani, J. Chem. Soc., Perkin Trans. 2 (1997) 1625.
5. Y. Itagaki, M. Shiotani, A. Hasegawa, H. Kawazoe, Bull. Chem. Soc. Jpn 71 (1998) 2547.
6. S.P. Karna, F. Grein, B. Engels, S.D. Peyerimhoff, Int. J. Quantum. Chem. (1989) 255.
7. S.P. Karna, F. Grein, Int. J. Quantum. Chem. (1989) 265.
8. D. Feller, J. Chem. Phys. 93 (1) (1990) 579.
9. P. Hohenberg, W. Kohn, Phys. Rev. B 136 (1964) 785.
10. W. Kohn, L.J. Sham, Phys. Rev. A 140 (1965) 1133.
11. A.D. Becke, J. Chem. Phys. 98 (1993) 5648.
12. C. Lee, W. Yang, R.G. Parr, Phys. Rev. B 37 (1988) 785.
13. C. Moller, M.S. Plesset, Phys. Rev. 46 (1934) 618.
14. J.A. Pople, J.S. Binkley, R. Seeger, Int. J. Quantum. Chem. Symp. 10 (1976) 1.
15. W.J. Hehre, L. Radom, P.v.R. Schleyer, J.A. Pople, Ab Initio Molecular Orbital Theory, Wiley, New York, 1986.
16. M.J. Frish, G.W. Trucks, H.B. Schlegel, P.M.W. Gill, B.G. Johnson, M.A. Robb, J.R. Cheeseman, T.A. Keith, G.A. Petersson, J.A. Montgomery, K. Raghavachari, M.A. Al-Laham, V.G. Zakrzewski, J.V. Ortiz, J.B. Foresman, C.Y. Peng, P.Y. Ayala, 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, J.A. Pople, GAUSSIAN 98, Revision D.1, Gaussian, Inc., Pittsburgh, PA, 1998.
17. Y.-J. Liu, M.-B. Huang, J. Mol. Struct. (Theochem) 536 (2001) 133.
18. A.J. Merer, L. Schoonved, Can. J. Phys. 47 (1969) 1731.
19. H. Köppel, W. Domcke, L.S. Cederbaum, W. Von Niessen, J. Chem. Phys. 69 (1978) 4252.
20. X.-J. Hou, M.-B. Huang, J. Phys. Chem. A. 106 (2002) 10655.
21. C.H. Chang, A.L. Andreassen, S.H. Bauer, J. Org. Chem. 36 (1971) 920.
22. C.R. Brundle, M.B. Robin, J. Am. Chem. Soc. 92 (1970) 5550.
23. S.L. Manatt, M.T. Bowers, J. Am. Chem. Soc. 91 (1969) 4381.
24. C.J. Wurrey, W.E. Bucy, J.R. Durig, J. Chem. Phys. 67 (1977) 2765.
25. A. Karpfen, J. Phys. Chem. A. 103 (1999) 2821.