Bilgilendirme: Sürüm Güncellemesi ve versiyon yükseltmesi nedeniyle, geçici süreyle zaman zaman kesintiler yaşanabilir ve veri içeriğinde değişkenlikler gözlemlenebilir. Göstereceğiniz anlayış için teşekkür ederiz.

Browsing by Author "Yurtsever, Ersin"

Filter results by typing the first few letters
Now showing 1 - 1 of 1
  • Thumbnail Image
    Article
    Citation - WoS: 13
    Citation - Scopus: 16
    Thermochromism in Oligothiophenes: the Role of the Internal Rotation
    (American Chemical Society, 2002-12) Elmacı, Nuran; Yurtsever, Ersin; 04.01. Department of Chemistry; 04. Faculty of Science; 01. Izmir Institute of Technology
    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.