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

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 all...

Full description

Saved in:
Bibliographic Details
Published in:Chemical physics 2021-04, Vol.544
Main Authors: Isabel Cabaço, M., Besnard, Marcel, Morgado, Pedro, Filipe, Eduardo J.M., Coutinho, João A.P., Danten, Yann
Format: Article
Language:English
Subjects:
Chemical Sciences
Environmental Sciences
Physics
Online Access:Get full text
Tags: Add Tag
No Tags, Be the first to tag this record!
Description
Summary: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.
ISSN:0301-0104
DOI:10.1016/j.chemphys.2021.111110