Scopus İndeksli Yayınlar Koleksiyonu / Scopus Indexed Publications Collection

Permanent URI for this collectionhttps://hdl.handle.net/11147/7148

Browse

Filters

20021

Settings

Institution Author: search.filters.institutionAuthor.Elmacı, NuranSubject: search.filters.subject.Entropy

Search Results

Now showing 1 - 1 of 1
  • Article
    Citation - WoS: 13
    Citation - Scopus: 16
    Thermochromism in Oligothiophenes: the Role of the Internal Rotation
    (American Chemical Society, 2002) Elmacı, Nuran; Yurtsever, Ersin
    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.