Study of the Molecular Configuration and the Dipole Moment in Fluorinated Liquid Crystals.

Autor:	Liu, Yufang, Ma, Heng, Xu, Houju, Sun, Jinfeng, Han, Keli
Předmět:	POLYMER liquid crystals DIPOLE moments LIQUID fluorine PHYSICAL & theoretical chemistry DIELECTRICS ELECTRON configuration POLARIZATION (Electricity)
Zdroj:	International Journal of Quantum Chemistry; 2005, Vol. 102 Issue 4, p415-421, 7p, 5 Diagrams, 7 Charts
Abstrakt:	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. [ABSTRACT FROM AUTHOR]
Databáze:	Complementary Index
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