N. Buceta, E. M. Coyanis, C. Védova
Apr 1, 2004
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Journal
Journal of Physical Organic Chemistry
Abstract
The synthesis of 4-(3,3,3-trifluoro-2-trifluoromethyl-1-propenyl)-1,3-thiazole derivatives from 5,5,5-trifluoro-4-(trifluoromethy)-3-penten-2-one is described. Attention is mainly focused on 2-N-phenylamino-4-(3,3,3-trifluoro-2-trifluoromethyl-1-propenyl)-1,3-thiazole. Structural and conformational studies using several spectroscopic methods (FT-IR, NMR, Raman, x-ray, MS) were performed. Geometry optimization and prediction of vibrational and magnetic properties were carried out using ab initio Hartree–Fock (HF) and density functional theory (DFT) calculations to assist the spectroscopic analysis. Copyright © 2004 John Wiley & Sons, Ltd.