Gaseous hetero dimers of perfluoro tert-butyl alcohol with hydrogenated alcohols by infrared spectroscopy

Abstract Infrared spectroscopy shows that perfluoro tert-butyl alcohol (TBF) forms hydrogen bonded hetero dimers with hydrogenated alcohols (Methanol, 1-butanol and Tert-butanol) in the gas phase at room temperature. DFT calculations confirm these findings providing structures, stabilization energies and allow a first analysis of the νOH spectra by considering only the diagonal term of the anharmonicity of the vibration. The broad band-shapes of νOH vibration of the TBF molecule engaged in the heterodimer are discussed, considering vibrational phase relaxation.