Publication: Thermochromism in oligothiophenes: the role of the internal rotation
Program
KU-Authors
KU Authors
Co-Authors
Elmacı, Nuran
Publication Date
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Type
Embargo Status
Journal Title
Journal ISSN
Volume Title
Alternative Title
Abstract
The relation between thermochromism in polythiophenes and the internal rotation is studied by density-functional theory (DFT). For head-to-tail methyl-substituted thiophenes, rotational potential maps of dimer and trimer are calculated. With time-dependent-DFT methodology the absorption spectra of these oligomers in UV-vis region are calculated as functions of the torsional angles. Theoretical temperature-dependent UV-vis spectra are generated from the distribution of torsional angles. The results show that the internal rotation alone is not sufficient to explain the mechanism of thermochromism.
Source
Publisher
American Chemical Society (ACS)
Subject
Chemistry, physical and theoretical, Physics, Atomic structure, Molecular dynamics, Chemical engineering
Citation
Has Part
Source
Journal of Physical Chemistry A
Book Series Title
Edition
DOI
10.1021/jp026768i