Gaseous hetero dimers of perfluoro tert-butyl alcohol with hydrogenated alcohols by infrared spectroscopy and quantum DFT calculations
Chemical Physics, ISSN: 0301-0104, Vol: 544, Page: 111110
2021
- 7Citations
- 10Captures
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Article Description
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 ν OH spectra by considering only the diagonal term of the anharmonicity of the vibration. The broad band-shapes of ν OH vibration of the TBF molecule engaged in the heterodimer are discussed, considering vibrational phase relaxation.
Bibliographic Details
http://www.sciencedirect.com/science/article/pii/S0301010421000215; http://dx.doi.org/10.1016/j.chemphys.2021.111110; http://www.scopus.com/inward/record.url?partnerID=HzOxMe3b&scp=85100986426&origin=inward; https://linkinghub.elsevier.com/retrieve/pii/S0301010421000215; https://dx.doi.org/10.1016/j.chemphys.2021.111110
Elsevier BV
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