Effects of conjugation length and donor-acceptor functionalization on the non-linear optical properties of organic push-pull molecules using density functional theory

TitleEffects of conjugation length and donor-acceptor functionalization on the non-linear optical properties of organic push-pull molecules using density functional theory
Publication TypeJournal Article
Year of Publication2005
AuthorsDatta, A, Pal, S
JournalJournal of Molecular Structure-Theochem
Volume715
Issue1-3
Pagination59-64
Date PublishedFEB
Type of ArticleArticle
ISSN0166-1280
KeywordsDFr, donor-acceptor functionalization, non-linear properties, push-pull molecules
Abstract

We consider a series of dipolar organic molecules where the donor groups and the acceptor groups are separated by pi-conjugation like phenyl ring or alkene chains. We have performed extensive quantum chemical calculations based on density functional theory (DFT) to calculate their linear and non-linear optical coefficients. We show that though DFT is known to overestimate the polarizabilities of quasilinear systems,the results with proper inclusion of exchange correlation compare well with the experimental studies. On increasing the pi-conjugation length, the coefficients increase non-linearly. We also vary the donor and the acceptor groups and study the role of chemical modifications on the response properties. Herein we suggest experimental methods by which the molecules may be arranged in non-centrosymmetric fashion in the bulk for device integration. (c) 2004 Elsevier B.V. All rights reserved.

DOI10.1016/j.theochem.2004.10.054
Type of Journal (Indian or Foreign)

Foreign

Impact Factor (IF)

1.780

Divison category: 
Physical and Materials Chemistry