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Thermochromism in oligothiophenes: the role of the internal rotation

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Elmacı, Nuran

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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.

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American Chemical Society (ACS)

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Chemistry, physical and theoretical, Physics, Atomic structure, Molecular dynamics, Chemical engineering

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Journal of Physical Chemistry A

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10.1021/jp026768i

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