Quantum chemical calculations on the molecular structure of the complex of 3,3,3-trifluoro-2-(trifluoromethyl)propanoic acid (TTPA) and formic acid (FA) were investigated at the methods of second order Møller-Plesset perturbation theory (MP2) and density functional theory (DFT) with basis set aug-cc-pVTZ. It was discovered that two most stable conformers exist from computational calculations. Only one conformer for the TTPA-FA complex was observed experimentally using both cavity-based and chirped-pulse Fourier transform microwave spectrometers. Rotational and centrifugal distortion constants have been determined for the first time.

Microwave spectroscopy of 3,3,3-trifluoro-2-(trifluoromethyl)propanoic acid-formic acid complex

253rd National Meeting (2017)

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