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Issue 31, 2011
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A combined Raman- and infrared jet study of mixed methanolwater and ethanol–water clusters

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The vibrational dynamics of vacuum-isolated hydrogen-bonded complexes between water and the two simplest alcohols is characterized at low temperatures by Raman and FTIR spectroscopy. Conformational preferences during adaptive aggregation, relative donor/acceptor strengths, weak secondary hydrogen bonding, tunneling processes in acceptor lone pair switching, and thermodynamic anomalies are elucidated. The ground state tunneling splitting of the methanol–water dimer is predicted to be larger than 2.5 cm−1. Two types of alcoholwater trimers are identified from the spectra. It is shown that methanol and ethanol are better hydrogen bond donors than water, but even more so better hydrogen bond acceptors. As a consequence, hydrogen bond induced red shifts of OH modes behave non-linearly as a function of composition and the resulting cluster excess quantities correspond nicely to bulk excess enthalpies at room temperature. The effects of weak C–H⋯O hydrogen bonds are quantified in the case of mixed ethanolwater dimers.

Graphical abstract: A combined Raman- and infrared jet study of mixed methanol–water and ethanol–water clusters

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Publication details

The article was received on 20 Jan 2011, accepted on 07 Mar 2011 and first published on 13 Apr 2011

Article type: Paper
DOI: 10.1039/C1CP20182D
Citation: Phys. Chem. Chem. Phys., 2011,13, 14050-14063

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    A combined Raman- and infrared jet study of mixed methanolwater and ethanol–water clusters

    M. Nedić, T. N. Wassermann, R. W. Larsen and M. A. Suhm, Phys. Chem. Chem. Phys., 2011, 13, 14050
    DOI: 10.1039/C1CP20182D

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