Tuning of the excited state properties of phenylenevinylene oligomers

A time-dependent density functional theory study

Journal article (2003)
Department
DelftChemTech (AS) (TU Delft)
Copyright: © 2003 The Author(s); American Institute of Physics
DOI: https://doi.org/doi:10.1063/1.1568079
Density functional theory Excited states Molecular configurations Visible spectra Organic compounds,
More Info
expand_more

Published Date

22-05-2003

Reuse Rights

Other than for strictly personal use, it is not permitted to download, forward or distribute the text or part of it, without the consent of the author(s) and/or copyright holder(s), unless the work is under an open content license such as Creative Commons.

Source:

Journal of Chemical Physics, 118 (20), 2003

ISSN:

0021-9606

Source:

http://link.aip.org/link/JCPSA6/v118/i20/p9441/s1

Faculty

Applied Sciences

Department

DelftChemTech

Abstract

This paper discusses a time-dependent density functional theory study of the effect of molecular structure on the excited state polarizability of conjugated molecules. A short phenylenevinylene oligomer containing three phenyl rings (PV2, distyryl benzene) is taken as a model system. Introduction of methyl substituents is shown to have only a small influence on the increase in polarizability upon excitation (the excess polarizability, ?). Methoxy groups have a much larger effect but in this case ? depends strongly on the dihedral angle between the side chain and the backbone of the molecule. If the central phenyl ring of PV2 has a meta-configuration rather than para, both the optical absorption spectrum and the excess polarizability change considerably.

Files

Grozema_2003.pdf
(pdf | 0.071 Mb)