Calculation of dielectric and optical anisotropy of nematic cyanoethylene and cyanobutadione derivatives

Citation
A. Fujita et al., Calculation of dielectric and optical anisotropy of nematic cyanoethylene and cyanobutadione derivatives, MOL CRYST A, 331, 1999, pp. 2165-2173
Citations number
18
Categorie Soggetti
Physical Chemistry/Chemical Physics
Journal title
MOLECULAR CRYSTALS AND LIQUID CRYSTALS SCIENCE AND TECHNOLOGY SECTION A-MOLECULAR CRYSTALS AND LIQUID CRYSTALS
ISSN journal
1058725X → ACNP
Volume
331
Year of publication
1999
Part
4
Pages
2165 - 2173
Database
ISI
SICI code
1058-725X(1999)331:<2165:CODAOA>2.0.ZU;2-K
Abstract
We have synthesized compounds with the general chemical structure [GRAPHICS] By quantum chemical methods the polarizability and its anisotropy, the elec trical dipole moment and its angle with the molecular long axis have been c alculated. The molar volumes have been determined using group contribution methods. For the determination of the order parameter an empirical relation to the clearing temperature has been developed. Using these data, by the t heory of Maier and Meier the dielectric and optical anisotropy have been ca lculated. The comparison with experimental data shows, that the method work s with an accuracy acceptable for industrial application.