Push-pull chromophores incorporated in 1,3-dithiol-2-ylidene moiety as newelectrooptics materials

Citation
Iv. Kityk et al., Push-pull chromophores incorporated in 1,3-dithiol-2-ylidene moiety as newelectrooptics materials, MAT SCI E B, 87(2), 2001, pp. 148-159
Citations number
23
Language
INGLESE
art.tipo
Article
Categorie Soggetti
Apllied Physucs/Condensed Matter/Materiales Science","Material Science & Engineering
Journal title
MATERIALS SCIENCE AND ENGINEERING B-SOLID STATE MATERIALS FOR ADVANCED TECHNOLOGY
ISSN journal
0921-5107 → ACNP
Volume
87
Issue
2
Year of publication
2001
Pages
148 - 159
Database
ISI
SICI code
0921-5107(20011115)87:2<148:PCII1M>2.0.ZU;2-R
Abstract
Experimental and theoretical investigations of influence of the push-pull c hromophores incorporated in the 1.3-dithiol-2-ylidene moiety as the electro n donating part on linear electrooptic (Pockels) coefficient have been perf ormed. The proposed theoretical approach is based on geometry optimization of the molecule and appropriate quantum chemical calculations. Intermolecul ar interactions are evaluated within a framework of long-range intermolecul ar interactions. Based on approach combining local density approximation (L DA) and Hartree-Fock method we have revealed good correlation between the e xperimental and theoretical values of linear electrooptical coefficients (E OC). Contribution of electronic UV and phonon modes to EOC tensor component r(111) (lambda = 633 mn) was evaluated. The phonon and UV modes have been found to be very sensible to substitution of the chromophores. Analysis of contributions of particular molecular group is done. (C) 2001 Elsevier Scie nce B.V. All rights reserved.