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

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