Gaseous hetero dimers of perfluoro tert-butyl alcohol with hydrogenated alcohols by infrared spectroscopy and quantum DFT calculations

Maria Isabel Cabaço; Marcel Besnard; Pedro Morgado; Eduardo J. M. Filipe; João A. P. Coutinho; Yann Danten

doi:10.1016/j.chemphys.2021.111110

Gaseous hetero dimers of perfluoro tert-butyl alcohol with hydrogenated alcohols by infrared spectroscopy and quantum DFT calculations

Maria Isabel Cabaço, Marcel Besnard, Pedro Morgado, Eduardo J. M. Filipe, João A. P. Coutinho, Yann Danten

Research output: Contribution to journal › Article › peer-review

7 Citations (Scopus)

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 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.

Original language	English
Article number	111110
Journal	Chemical Physics
Volume	544
DOIs	https://doi.org/10.1016/j.chemphys.2021.111110
Publication status	Published - 1 Apr 2021

Keywords

DFT calculations
H-bonded heterodimers
IR spectroscopy Gas phase
Perfluoro tert-butyl alcohol – hydrogenated alcohols

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10.1016/j.chemphys.2021.111110

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title = "Gaseous hetero dimers of perfluoro tert-butyl alcohol with hydrogenated alcohols by infrared spectroscopy and quantum 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 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.",

keywords = "DFT calculations, H-bonded heterodimers, IR spectroscopy Gas phase, Perfluoro tert-butyl alcohol – hydrogenated alcohols",

author = "Caba{\c c}o, {Maria Isabel} and Marcel Besnard and Pedro Morgado and Filipe, {Eduardo J. M.} and Coutinho, {Jo{\~a}o A. P.} and Yann Danten",

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doi = "10.1016/j.chemphys.2021.111110",

language = "English",

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T1 - Gaseous hetero dimers of perfluoro tert-butyl alcohol with hydrogenated alcohols by infrared spectroscopy and quantum DFT calculations

AU - Cabaço, Maria Isabel

AU - Besnard, Marcel

AU - Morgado, Pedro

AU - Filipe, Eduardo J. M.

AU - Coutinho, João A. P.

AU - Danten, Yann

N1 - Funding Information: info:eu-repo/grantAgreement/FCT/6817 - DCRRNI ID/UIDB%2F50011%2F2020/PT# info:eu-repo/grantAgreement/FCT/6817 - DCRRNI ID/UIDP%2F50011%2F2020/PT# Publisher Copyright: © 2021 Elsevier B.V.

PY - 2021/4/1

Y1 - 2021/4/1

N2 - 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.

AB - 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.

KW - DFT calculations

KW - H-bonded heterodimers

KW - IR spectroscopy Gas phase

KW - Perfluoro tert-butyl alcohol – hydrogenated alcohols

UR - http://www.scopus.com/inward/record.url?scp=85100986426&partnerID=8YFLogxK

U2 - 10.1016/j.chemphys.2021.111110

DO - 10.1016/j.chemphys.2021.111110

M3 - Article

AN - SCOPUS:85100986426

SN - 0301-0104

VL - 544

JO - Chemical Physics

JF - Chemical Physics

M1 - 111110

ER -

Gaseous hetero dimers of perfluoro tert-butyl alcohol with hydrogenated alcohols by infrared spectroscopy and quantum DFT calculations

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Keywords

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