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
|