Conformational analysis of 3,3,3-trifluoro-2-(trifluoromethyl)propanoic acid

作者：Thomas Javix; Carrillo Michael J; Serrato Agapito III; Schnitzler Elijah G; Jager Wolfgang^*; Xu Yunjie^*; Lin Wei^*

来源：Chemical Physics Letters, 2016, 661: 210-214.

DOI：10.1016/j.cplett.2016.08.077

• Chirped pulse and cavity FTMW spectroscopy
• Ab initio calculations
• Structure
• Conformation
• 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.