σ to π conformational transition: Interactions of the water trimer with π systems

P. Tarakeshwar; Kwang S. Kim; B. Brutschy

doi:10.1063/1.1332991

σ to π conformational transition: Interactions of the water trimer with π systems

P. Tarakeshwar, Kwang S. Kim, B. Brutschy

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Abstract

The interactions of the water trimer with the aromatic π systems at the second order Moller-Plesset level theory were investigated. It was found on the basis of minimum energy structures that water trimer has only π type of interactions with benzene and toluene, but has both π and σ type of interactions with fluorobenzene. The calculated and experimentally measured vibrational frequencies of these complexes were found to be in agreement.

Original language	English (US)
Pages (from-to)	1295-1305
Number of pages	11
Journal	Journal of Chemical Physics
Volume	114
Issue number	3
DOIs	https://doi.org/10.1063/1.1332991
State	Published - Jan 2001
Externally published	Yes

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Physics and Astronomy(all)
Physical and Theoretical Chemistry

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title = "σ to π conformational transition: Interactions of the water trimer with π systems",

abstract = "The interactions of the water trimer with the aromatic π systems at the second order Moller-Plesset level theory were investigated. It was found on the basis of minimum energy structures that water trimer has only π type of interactions with benzene and toluene, but has both π and σ type of interactions with fluorobenzene. The calculated and experimentally measured vibrational frequencies of these complexes were found to be in agreement.",

author = "P. Tarakeshwar and Kim, {Kwang S.} and B. Brutschy",

note = "Funding Information: This work has been carried out in the frame of a research project (GZ: RZ 11/1-1) within the DFG Priority Programme 1740: ?Reactive Bubbly Flows? funded by the DFG.",

year = "2001",

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doi = "10.1063/1.1332991",

language = "English (US)",

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T2 - Interactions of the water trimer with π systems

AU - Tarakeshwar, P.

AU - Kim, Kwang S.

AU - Brutschy, B.

N1 - Funding Information: This work has been carried out in the frame of a research project (GZ: RZ 11/1-1) within the DFG Priority Programme 1740: ?Reactive Bubbly Flows? funded by the DFG.

PY - 2001/1

Y1 - 2001/1

N2 - The interactions of the water trimer with the aromatic π systems at the second order Moller-Plesset level theory were investigated. It was found on the basis of minimum energy structures that water trimer has only π type of interactions with benzene and toluene, but has both π and σ type of interactions with fluorobenzene. The calculated and experimentally measured vibrational frequencies of these complexes were found to be in agreement.

AB - The interactions of the water trimer with the aromatic π systems at the second order Moller-Plesset level theory were investigated. It was found on the basis of minimum energy structures that water trimer has only π type of interactions with benzene and toluene, but has both π and σ type of interactions with fluorobenzene. The calculated and experimentally measured vibrational frequencies of these complexes were found to be in agreement.

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ER -

σ to π conformational transition: Interactions of the water trimer with π systems

Abstract

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