Matrix-isolation study of the phenol-water complex and phenol dimer

Gennady Yu Gor; Salla Tapio; Alexandra V. Domanskaya; Markku Räsänen; Alexander V. Nemukhin; Leonid Khriachtchev

doi:10.1016/j.cplett.2011.09.089

Matrix-isolation study of the phenol-water complex and phenol dimer

Gennady Yu Gor, Salla Tapio, Alexandra V. Domanskaya, Markku Räsänen, Alexander V. Nemukhin, Leonid Khriachtchev

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

27 Scopus citations

Abstract

The FTIR experiments in argon matrices provide a large number of bands of the phenol-water complex and phenol dimer. The assignment of the bands is done by using calculations at the DFT B3LYP level of theory. For the phenol-water system, three structures are obtained computationally but only the strongest complex is found in the experiments. The spectral effect due to hydrogen bonding is somewhat larger in the phenol-water complex compared to the phenol dimer in both experiment and theory. The formation of the hydrogen bonded phenol dimer and phenol-water complex is very efficient and always should be taken into account in matrix-isolation experiments with phenol.

Original language	English (US)
Pages (from-to)	9-15
Number of pages	7
Journal	Chemical Physics Letters
Volume	517
Issue number	1-3
DOIs	https://doi.org/10.1016/j.cplett.2011.09.089
State	Published - Nov 28 2011
Externally published	Yes

All Science Journal Classification (ASJC) codes

General Physics and Astronomy
Physical and Theoretical Chemistry

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10.1016/j.cplett.2011.09.089

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title = "Matrix-isolation study of the phenol-water complex and phenol dimer",

abstract = "The FTIR experiments in argon matrices provide a large number of bands of the phenol-water complex and phenol dimer. The assignment of the bands is done by using calculations at the DFT B3LYP level of theory. For the phenol-water system, three structures are obtained computationally but only the strongest complex is found in the experiments. The spectral effect due to hydrogen bonding is somewhat larger in the phenol-water complex compared to the phenol dimer in both experiment and theory. The formation of the hydrogen bonded phenol dimer and phenol-water complex is very efficient and always should be taken into account in matrix-isolation experiments with phenol.",

author = "Gor, {Gennady Yu} and Salla Tapio and Domanskaya, {Alexandra V.} and Markku R{\"a}s{\"a}nen and Nemukhin, {Alexander V.} and Leonid Khriachtchev",

note = "Funding Information: The work was supported by the Finnish Centre of Excellence in Computational Molecular Science . GYG acknowledges Alexander V. Neimark for providing computational resources. We also thank Anna-Elina Ahola for technical assistance, Alexander Ermilov for valuable discussions, and Kseniya Marushkevich for her help with the graphical abstract. ",

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doi = "10.1016/j.cplett.2011.09.089",

language = "English (US)",

volume = "517",

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T1 - Matrix-isolation study of the phenol-water complex and phenol dimer

AU - Gor, Gennady Yu

AU - Tapio, Salla

AU - Domanskaya, Alexandra V.

AU - Räsänen, Markku

AU - Nemukhin, Alexander V.

AU - Khriachtchev, Leonid

N1 - Funding Information: The work was supported by the Finnish Centre of Excellence in Computational Molecular Science . GYG acknowledges Alexander V. Neimark for providing computational resources. We also thank Anna-Elina Ahola for technical assistance, Alexander Ermilov for valuable discussions, and Kseniya Marushkevich for her help with the graphical abstract.

PY - 2011/11/28

Y1 - 2011/11/28

N2 - The FTIR experiments in argon matrices provide a large number of bands of the phenol-water complex and phenol dimer. The assignment of the bands is done by using calculations at the DFT B3LYP level of theory. For the phenol-water system, three structures are obtained computationally but only the strongest complex is found in the experiments. The spectral effect due to hydrogen bonding is somewhat larger in the phenol-water complex compared to the phenol dimer in both experiment and theory. The formation of the hydrogen bonded phenol dimer and phenol-water complex is very efficient and always should be taken into account in matrix-isolation experiments with phenol.

AB - The FTIR experiments in argon matrices provide a large number of bands of the phenol-water complex and phenol dimer. The assignment of the bands is done by using calculations at the DFT B3LYP level of theory. For the phenol-water system, three structures are obtained computationally but only the strongest complex is found in the experiments. The spectral effect due to hydrogen bonding is somewhat larger in the phenol-water complex compared to the phenol dimer in both experiment and theory. The formation of the hydrogen bonded phenol dimer and phenol-water complex is very efficient and always should be taken into account in matrix-isolation experiments with phenol.

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JF - Chemical Physics Letters

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ER -

Matrix-isolation study of the phenol-water complex and phenol dimer

Abstract

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