Premium
A combined experimental and theoretical study on vibrational and optical properties of copolymer incorporating thienylene‐dioctyloxyphenyle‐thienylene and bipyridine units
Author(s) -
Ayachi S.,
Ghomrasni S.,
Alimi K.
Publication year - 2011
Publication title -
journal of applied polymer science
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.575
H-Index - 166
eISSN - 1097-4628
pISSN - 0021-8995
DOI - 10.1002/app.34743
Subject(s) - copolymer , stille reaction , zindo , materials science , density functional theory , excited state , conjugated system , bipyridine , polymer chemistry , computational chemistry , polymer , chemistry , molecule , crystallography , physics , crystal structure , organic chemistry , composite material , quantum mechanics
Optical properties of conjugated copolymer incorporating thienylene‐dioctyloxyphenyle‐thienylene and bipyridine units prepared by Stille coupling reactions in the ground and lowest singlet excited states were calculated with Time Dependent Density Functional Theory (TD‐DFT), CIS/3‐21G*, and semiempirical (ZINDO) methods. The complementarities and the good agreement between theoretical and experimental results have permitted us to describe electronic structure and to predict a correlation between structure and properties of this new copolymer. Then, on the basis of these results, we show that this copolymer could be exploited as an active layer in optoelectronic devices. © 2011 Wiley Periodicals, Inc. J Appl Polym Sci, 2012