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
journal	CHEMICAL PHYSICS
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