Gaseous hetero dimers of perfluoro tert-butyl alcohol with hydrogenated alcohols by infrared spectroscopy and quantum DFT calculations
authors Cabaco, MI; Besnard, M; Morgado, P; Filipe, EJM; Coutinho, JAP; Danten, Y
nationality International
author keywords IR spectroscopy Gas phase; Perfluoro tert-butyl alcohol - hydrogenated alcohols; H-bonded heterodimers; DFT calculations
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 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.
publisher ELSEVIER
issn 0301-0104
isbn 1873-4421
year published 2021
volume 544
digital object identifier (doi) 10.1016/j.chemphys.2021.111110
web of science category 7
subject category Chemistry, Physical; Physics, Atomic, Molecular & Chemical
unique article identifier WOS:000624989400003
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