Quantum Chemical Calculations on Conformations and Absorption Spectra of Azo Dyes Consisting of Thiophene and 5-Membered Rings

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  • KOGO Yoshiya
    Department of Applied Chemistry, Faculty of Engineering, Saitama University
  • TOKITA Sumio
    Department of Applied Chemistry, Faculty of Engineering, Saitama University
  • NISHIMOTO Kichisuke
    Department of Chemistry, Faculty of Science, Osaka City University

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  • 量子化学計算によるチオフェンおよび五員環系アゾ色素の配座と吸収スペクトルに関する研究
  • リョウシ カガク ケイサン ニ ヨル チオフェン オヨビ 5インカンケイ アゾ シキソ ノ ハイザ ト キュウシュウ スペクトル ニ カンスル ケンキュウ

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Abstract

The bathochromicity of thiophene and thiazole azo dyes was studied by using quantum chemical calculations on azo compounds consisting of benzene, thiophene, furan, pyrrole, cyclopentadiene and their aza substituted rings. Conformational analyses at AM1, PM3 and B3LYP/6-31G* level of theory were performed to estimate the stable conformers of these compounds. The CNDO/S calculations including and excluding 3d-AOs on the sulfur atom confirmed that the 3d-AOs do not contribute to the bathochromicity of thiophene and thiazole azo dyes. The results of CNDO/S and TD-B3LYP/6-31+G* calculations on absorption spectra suggested that azo compounds with a 5-membered ring commonly absorb at longer wavelengths relative to the corresponding azobenzenes.

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