Please use this identifier to cite or link to this item: https://hdl.handle.net/11147/4620
Title: Thermochromism in oligothiophenes: The role of the internal rotation
Authors: Elmacı, Nuran
Yurtsever, Ersin
Keywords: Molecular dynamics
Oligothiophenes
Absorption spectroscopy
Entropy
Hydrocarbons
Hydrogen bonds
Issue Date: Dec-2002
Publisher: American Chemical Society
Source: Elmacı, N., and Yurtsever, E. (2002). Thermochromism in oligothiophenes: The role of the internal rotation. Journal of Physical Chemistry A, 106(49), 11981-11986. doi:10.1021/jp026768i
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.
URI: http://doi.org/10.1021/jp026768i
http://hdl.handle.net/11147/4620
ISSN: 1520-5215
1089-5639
Appears in Collections:Chemistry / Kimya
Scopus İndeksli Yayınlar Koleksiyonu / Scopus Indexed Publications Collection
WoS İndeksli Yayınlar Koleksiyonu / WoS Indexed Publications Collection

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