Optimization of nonlinear optical properties by substituent position, geometry and symmetry of the molecule: an ab initio study

TitleOptimization of nonlinear optical properties by substituent position, geometry and symmetry of the molecule: an ab initio study
Publication TypeJournal Article
Year of Publication2005
AuthorsDavis, D, Sreekumar, K, Sajeev, Y, Pal, S
JournalJournal of Physical Chemistry B
Volume109
Issue29
Pagination14093-14101
Date PublishedJUL
Type of ArticleArticle
ISSN1520-6106
Abstract

Static polarizability and first- and second-order hyperpolarizability tensors are computed at the correlated level for a series of para-nitroaniline derivatives. The importance of including electron correlation effects in the determination of equilibrium structure and the molecular properties is investigated. A qualitative description of the substitution effects, planarity, and symmetric effect of the molecule on the molecular susceptibility is discussed.

DOI10.1021/jp051355d
Type of Journal (Indian or Foreign)

Foreign

Impact Factor (IF)

3.187

Divison category: 
Physical and Materials Chemistry