Theoretical studies on electronic structures and second-order polarizabilities of thiazole derivatives

Hui Tan, Xiaohua Ma, Ran Liang, Xi Cheng Ai*, Meng Tao Sun, Jian Ping Zhang

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

1 Scopus citations

Abstract

Two thiazole-based chromophores were fully optimized with density function theory at B3LYP/6-31G(d) level. Their calculated results are in accordance with the related experiments very well. The parameters which resulted in the difference of the two chromopheres were also calculated with TD-DFT method at the same calculation level. The result indicated that the chromophore(E)-2-(5-(4-(bis(4-methoxyphenyl)amino)styryl) thiazol-2-yl)ethene-1, 1, 2-tricarbonitrile(TPA-Ti5-TCV) had a larger hyperpolarizability, which was mainly due to its lower ground state to first excited state bandgap caused by the regiochemistry of thiazole.

Original languageEnglish (US)
Pages (from-to)357-360
Number of pages4
JournalGaodeng Xuexiao Huaxue Xuebao/Chemical Journal of Chinese Universities
Volume31
Issue number2
StatePublished - Feb 1 2010

Keywords

  • Density functional theory
  • Electron absorption spectrum
  • First-order hyperpolarizability
  • Thiazole

ASJC Scopus subject areas

  • Chemistry(all)

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