The molecular geometry and conformation analysis of 4,4,4-trifluorobutyric acid and its monohydrate were studied using density functional theory (DFT) and second order Möller-Plesset perturbation theory (MP2) calculations with aug-cc-pVTZ basis set. The relative energies of all stable conformers of the monomer and monohydrate were explored. The properties of the Hydrogen bonding between water and 4,4,4-trifluorobutyric acid were studied. The calculated geometric structures can be used to predict rotational constants and facilitate the experimental measurement using microwave spectroscopy.

Molecular geometry and conformation analysis of the monomer and monohydrate of 4,4,4-trifluorobutyric acid

253rd National Meeting (2017)

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