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Synthesis of new heterocyclic compounds: 4‐(3,3,3‐trifluoro‐2‐trifluoromethyl‐1‐propenyl)‐1,3‐thiazoles: structural and conformational study of 2‐phenyl‐4‐(3,3,3‐trifluoro‐2‐trifluoromethyl‐1‐propenyl)‐1,3‐thiazole
Author(s) -
Buceta N. N.,
Coyanis E. M.,
Védova C. O. Della,
Haas A.,
Schettino M.,
Winter M.
Publication year - 2004
Publication title -
journal of physical organic chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.325
H-Index - 66
eISSN - 1099-1395
pISSN - 0894-3230
DOI - 10.1002/poc.733
Subject(s) - trifluoromethyl , chemistry , propenyl , thiazole , ab initio , computational chemistry , raman spectroscopy , density functional theory , stereochemistry , medicinal chemistry , organic chemistry , alkyl , physics , optics
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.