Gaseous hetero dimers of perfluoro tert-butyl alcohol with hydrogenated alcohols by infrared spectroscopy and quantum DFT calculations


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 nu(OH) spectra by considering only the diagonal term of the anharmonicity of the vibration. The broad band-shapes of nu(OH) vibration of the TBF molecule engaged in the heterodimer are discussed, considering vibrational phase relaxation.


Chemistry, Physical; Physics, Atomic, Molecular & Chemical


Cabaco, MI; Besnard, M; Morgado, P; Filipe, EJM; Coutinho, JAP; Danten, Y

nossos autores


The authors gratefully acknowledge the support provided by the HPC resources and allocations of computing time from GENCI (IDRIS) and the facilities of the Mesocentre de Calcul Informatique Aquitain (MCIA) of the University of Bordeaux and des Pays de l'Adour. The authors acknowledge the finantial support from FCT/MEC through the project CICECO-Aveiro Institute of Materials, UIDB/50011/2020 & UIDP/50011/2020 and when appropriate co-financed by FEDER under the PT2020 Partnership Agreement.

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