Electronic spectra of phenyl-, 3-pyridyl-, furfuryl-, and 2-theinyl-imino derivatives of thiazole: Molecular orbital treatment

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