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Study of the molecular configuration and the dipole moment in fluorinated liquid crystals
Author(s) -
Liu Yufang,
Ma Heng,
Xu Houju,
Sun Jinfeng,
Han Keli
Publication year - 2004
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.20392
Subject(s) - polarizability , dipole , fluorine , chemistry , moment (physics) , molecule , bond dipole moment , benzene , computational chemistry , ring (chemistry) , anisotropy , molecular physics , chemical physics , electric dipole moment , organic chemistry , physics , quantum mechanics
Abstract We have investigated the relationship between the molecular configuration and dipole moment of some fluorinated liquid crystals (LCs). The geometries 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. © 2004 Wiley Periodicals, Inc. Int J Quantum Chem, 2005