期刊
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY
卷 102, 期 4, 页码 415-421出版社
JOHN WILEY & SONS INC
DOI: 10.1002/qua.20392
关键词
fluorinated liquid crystals; molecular configuration; dipole moment; polarizability
We have investigated the relationship between the molecular configuration and dipole moment of some fluorinated liquid crystals (LCs). The aeornetries of the molecules were preliminarily optimized at empirical AM1 and then were further optimized at B3LYP/6-31G(d) level. The dipole moment has been calculated. It is strongly influenced by the position and number of fluorine substituents in the benzene ring of the molecule. The polarizability, mean polarizabilities, and anisotropic polarizability of the phenylbicyclohexane (PBC) fluorine substituents are also given and discussed. (c) 2004 Wiley Periodicals, Inc.
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