Chemical Physics Letters, Vol.661, 210-214, 2016
Conformational analysis of 3,3,3-trifluoro-2-(trifluoromethyl)propanoic acid
Partially fluorinated carboxylic acids exhibit rich conformational landscapes. We report the first high-resolution spectroscopic study of 3,3,3-trifluoro-2-(trifluoromethyl)propanoic acid. Its rotational spectrum was measured using both broadband chirped-pulse and narrow-band cavity-based Fourier transform microwave spectrometers. Two dominant conformers were observed, and their structures confirmed with the aid of quantum chemical calculations. Both conformers take on the Z form of the carboxylic acid group. Similarities and differences between this and other fluorinated carboxylic acids are discussed. (C) 2016 Elsevier B.V. All rights reserved.
Keywords:Chirped pulse and cavity FTMW spectroscopy;Ab initio calculations;Structure;Conformation;3,3,3-trifluoro-2-(trifluoromethyl)propanoic acid