ISSN:
0020-7608
Keywords:
Spectra
;
MO calculations
;
INDO/S-CI
;
thiazoles
;
geometry optimization
;
Chemistry
;
Theoretical, Physical and Computational Chemistry
Source:
Wiley InterScience Backfile Collection 1832-2000
Topics:
Chemistry and Pharmacology
Notes:
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
Additional Material:
3 Ill.
Type of Medium:
Electronic Resource
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