The structure of liquid perfluoro Tert-Butanol using Infrared, Raman and X-Ray scattering analyzed by quantum DFT calculations and molecular Dynamics

[Display omitted] •State of aggregation in liquid perfluoro-tert-butanol.•Infrared absorption, Raman scattering and X-ray diffraction.•Quantum DFT calculations.•Molecular Dynamics simulations. The state of aggregation of room temperature liquid perfluoro tert-butanol (TBF) has been assessed in comparison with that of its hydrogenated homologue (TBH). This study has been performed using vibrational spectroscopy (Raman scattering and infrared absorption) and X-ray diffraction, analyzed by quantum DFT calculations and Molecular Dynamics simulations. In contrast with TBH, in which large oligomers (aggregates of 4 to 6 molecules) predominate, TBF was found to mainly consist of monomers and dimers. The strongly acidic properties of this molecule, due to the electron-withdrawing effect of its CF3 groups, plays a relevant role in making it a poorly associated alcohol.