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A combined Raman- and infrared jet study of mixed methanol-water and ethanol-water clusters.

dc.contributor.authorNedić, Marija
dc.contributor.authorWassermann, Tobias N.
dc.contributor.authorLarsen, René Wugt
dc.contributor.authorSuhm, Martin A.
dc.date.accessioned2013-03-15T11:17:37Z
dc.date.available2013-03-15T11:17:37Z
dc.date.issued2011-08-21
dc.identifier.citationNedić, Marija; Wassermann, Tobias N; Larsen, René Wugt; Suhm, Martin A (2011): A combined Raman- and infrared jet study of mixed methanol-water and ethanol-water clusters. - Physical chemistry chemical physics : PCCP, Vol. 13, Nr. 31, p. 14050-63
dc.relation.ISSN1463-9084
dc.identifier.urihttp://resolver.sub.uni-goettingen.de/purl?gs-1/8710
dc.description.abstractThe 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 alcohol-water 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 ethanol-water dimers.
dc.languageeng
dc.language.isoeng
dc.rightsopenAccess
dc.subjectRaman spectroscopy; FTIR spectroscopy; hydrogen bonding; methanol; ethanol
dc.subject.meshEthanol
dc.subject.meshHydrogen Bonding
dc.subject.meshMethanol
dc.subject.meshQuantum Theory
dc.subject.meshSpectroscopy, Fourier Transform Infrared
dc.subject.meshSpectrum Analysis, Raman
dc.subject.meshThermodynamics
dc.subject.meshWater
dc.titleA combined Raman- and infrared jet study of mixed methanol-water and ethanol-water clusters.
dc.typejournalArticle
dc.identifier.doi10.1039/c1cp20182d
dc.type.versionpublishedVersion
dc.identifier.fs590191
dc.bibliographicCitation.volume13
dc.bibliographicCitation.issue31
dc.bibliographicCitation.firstPage14050
dc.bibliographicCitation.lastPage14063
dc.type.subtypejournalArticle
dc.identifier.pmid21491035
dc.notesThis publication is with permission of the rights owner freely accessible due to an Alliance licence and a national licence (funded by the DFG, German Research Foundation) respectively.
dc.description.statuspeerReviewed
dc.bibliographicCitation.journalPhysical chemistry chemical physics : PCCP


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