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Issue 5, 2005
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Combined jet relaxation and quantum chemical study of the pairing preferences of ethanol

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Abstract

The subtle transgauche equilibrium in the ethanol molecule is affected by hydrogen bonding. The resulting conformational complexity in ethanol dimer manifests itself in three hydrogen-bonded OH stretching bands of comparable infrared intensity in supersonic helium expansions. Admixture of argon or nitrogen promotes collisional relaxation and is shown to enhance the lowest frequency transition. Global and local harmonic frequency shift calculations at MP2 level indicate that this transition is due to a gauchegauche dimer, but the predictions are sensitive to basis set and correlation level. Energetically, the homochiral gauchegauche dimer is predicted to be the most stable ethanol dimer conformation. The harmonic MP2 predictions are corroborated by perturbative anharmonicity contributions and CCSD(T) energies. Thus, a consistent picture of the subtle hydrogen bond energetics and vibrational dynamics of the ethanol dimer is starting to emerge for the first time.

Graphical abstract: Combined jet relaxation and quantum chemical study of the pairing preferences of ethanol

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Publication details

The article was received on 25 Nov 2004, accepted on 07 Jan 2005 and first published on 01 Feb 2005


Article type: Paper
DOI: 10.1039/B417870J
Citation: Phys. Chem. Chem. Phys., 2005,7, 991-997
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    Combined jet relaxation and quantum chemical study of the pairing preferences of ethanol

    C. Emmeluth, V. Dyczmons, T. Kinzel, P. Botschwina, M. A. Suhm and M. Yáñez, Phys. Chem. Chem. Phys., 2005, 7, 991
    DOI: 10.1039/B417870J

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