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Electronic spectra of phenyl‐, 3‐pyridyl‐, furfuryl‐, and 2‐theinyl‐imino derivatives of thiazole: Molecular orbital treatment
Author(s) -
Mohamed Adel A.,
Hamed Maher M.
Publication year - 1998
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/(sici)1097-461x(1998)66:6<415::aid-qua3>3.0.co;2-y
Subject(s) - chemistry , thiazole , spectral line , computational chemistry , molecular orbital , electronic structure , charge (physics) , character (mathematics) , gaussian , molecular electronic transition , crystallography , molecular physics , stereochemistry , organic chemistry , molecule , physics , geometry , quantum mechanics , mathematics
The electronic spectra of phenylmethylene, 3‐pyridylmethylene, furfurylmethylene, and theinylmethylene derivatives of 2‐aminothiazole have been investigated. Gaussian analysis for the spectra indicates the existence of four electronic transitions in the 350–220 nm region. Geometry optimization using AM1 method followed by INDO/S‐CI calculations was carried out. The results confirmed the absence of n –π* transitions. The coefficients of configuration interaction (CI) wave functions defined the type of electronic transitions, which are of major charge transfer (CT) character. The anticonformer is the predominant one. The gap energies of the studied compounds are of the same order, which indicates that their reactivities are expected to be the same. © 1998 John Wiley & Sons, Inc. Int J Quant Chem 66 : 415–423, 1998