Electronic spectra of phenyl-, 3-pyridyl-, furfuryl-, and 2-theinyl-imino derivatives of thiazole: Molecular orbital treatment
✍ Scribed by Adel A. Mohamed; Maher M. Hamed
- Publisher
- John Wiley and Sons
- Year
- 1998
- Tongue
- English
- Weight
- 210 KB
- Volume
- 66
- Category
- Article
- ISSN
- 0020-7608
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✦ Synopsis
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 INDOrS-CI calculations was carried out. The results confirmed the absence of n᎐ * Ž . transitions. The coefficients of configuration interaction CI wave functions defined the Ž . 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.