Internal rotations in the difluorobutadiene and tetrafluorobutadiene molecules: a DFT B3LYP study
暂无分享,去创建一个
[1] Wenzuo Li,et al. Equilibrium structures and hyperfine parameters of some fluorinated hydrocarbon radical cations: a DFT B3LYP and MP2 study , 2003 .
[2] N. Wong,et al. Theoretical Study on the Low-Energy and High-Energy Conformers of the Three Isomers of 1,4-Difluorobutadiene , 2001 .
[3] A. Chaka,et al. Vibrational Spectroscopy of the Three Isomers of 1,4-Difluorobutadiene , 1999 .
[4] A. Karpfen. Torsional Potentials of Perfluoro-1,3-butadiene and Perfluoro-1,3,5-hexatriene: A Comparison of ab Initio and Density Functional Results , 1999 .
[5] J. V. Auwera,et al. Structure of the High-Energy Conformer of 1,3-Butadiene , 1997 .
[6] A. Becke. Density-functional thermochemistry. III. The role of exact exchange , 1993 .
[7] R. E. Rosenberg,et al. Butadiene. 1. A normal coordinate analysis and infrared intensities. Structure of the second rotamer , 1990 .
[8] Parr,et al. Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density. , 1988, Physical review. B, Condensed matter.
[9] Warren J. Hehre,et al. AB INITIO Molecular Orbital Theory , 1986 .
[10] F. Miller,et al. The vibrational spectra of 1,1,4,4-tetrafluoro- and 1,1,4,4-tetrachlorobutadiene , 1977 .
[11] W. Kohn,et al. Self-Consistent Equations Including Exchange and Correlation Effects , 1965 .
[12] R. Beaudet. The Stable Conformation of 1,1,4,4-Tetrafluorobutadiene , 1965 .
[13] K. Servis,et al. Nuclear Magnetic Resonance Spectroscopy. Studies of 1,1,4,4-Tetrafluoro- 1,3-alkadienes , 1965 .
[14] P. Hohenberg,et al. Inhomogeneous Electron Gas , 1964 .
[15] H. Viehe,et al. Geometrische Isomerenpaare mit bevorzugter cis‐Struktur, VI. 1.4‐Difluor‐ und 1.4‐Dichlor‐butadien‐(1.3) , 1964 .
[16] M. Gong,et al. Origin of cis preference among the three isomers of 1,4‐difluorobutadiene , 2003 .