The molecular geometry of the complex of perfluorobutyric acid and formic acid was studied theoretically at the methods of second order Møller-Plesset perturbation theory (MP2) and density functional theory (DFT) with basis set aug-cc-pVTZ and experimentally using both cavity-based and chirped-pulse Fourier transform microwave spectrometers. Rotational and centrifugal distortion constants have been determined for the first time. We compared the results of related complexes like trifluoroacetic acid-formic acid and perfluoropropionic acid-formic acid.

Rotational spectroscopic and theoretical studies of the perfluorobutyric acid--formic acid complex

253rd National Meeting (2017)

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