Gaseous hetero dimers of perfluoro tert-butyl alcohol with hydrogenated alcohols by infrared spectroscopy and quantum DFT calculations
| Autor: | Yann Danten, Pedro Morgado, Eduardo J. M. Filipe, João A. P. Coutinho, Marcel Besnard, M. Isabel Cabaço |
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| Přispěvatelé: | Institut des Sciences Moléculaires (ISM), Université Montesquieu - Bordeaux 4-Université Sciences et Technologies - Bordeaux 1-École Nationale Supérieure de Chimie et de Physique de Bordeaux (ENSCPB)-Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS), Centro de Quimica Estrutural (CQE), Instituto Superior Técnico, Universidade Técnica de Lisboa (IST), CICECO, Universidade de Aveiro |
| Jazyk: | angličtina |
| Rok vydání: | 2021 |
| Předmět: |
Hydrogen
General Physics and Astronomy Infrared spectroscopy chemistry.chemical_element Alcohol 010402 general chemistry 01 natural sciences chemistry.chemical_compound Phase (matter) 0103 physical sciences Physics::Atomic and Molecular Clusters Molecule [CHIM]Chemical Sciences Physics::Chemical Physics Physical and Theoretical Chemistry ComputingMilieux_MISCELLANEOUS [PHYS]Physics [physics] 010304 chemical physics Anharmonicity Relaxation (NMR) 3. Good health 0104 chemical sciences chemistry [SDE]Environmental Sciences Physical chemistry Methanol |
| Zdroj: | Chemical Physics Chemical Physics, Elsevier, 2021, 544, pp.111110. ⟨10.1016/j.chemphys.2021.111110⟩ |
| ISSN: | 0301-0104 |
| Popis: | 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. |
| Databáze: | OpenAIRE |
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