Publication: Thermochromism in oligothiophenes: the role of the internal rotation
Program
KU-Authors
KU Authors
Co-Authors
Elmacı, Nuran
Advisor
Publication Date
Language
English
Type
Journal Title
Journal ISSN
Volume 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:
Journal of Physical Chemistry A
Publisher:
American Chemical Society (ACS)
Keywords:
Subject
Chemistry, physical and theoretical, Physics, Atomic structure, Molecular dynamics, Chemical engineering