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Temperature-dependent intensity anomalies in amino acid esters: weak hydrogen bonds in protected glycine, alanine and valine.

dc.contributor.authorOtto, Katharina E.
dc.contributor.authorHesse, Susanne
dc.contributor.authorWassermann, Tobias N.
dc.contributor.authorRice, Corey A.
dc.contributor.authorSuhm, Martin A.
dc.contributor.authorStafforst, Thorsten
dc.contributor.authorDiederichsen, Ulf
dc.date.accessioned2013-03-15T10:18:16Z
dc.date.available2013-03-15T10:18:16Z
dc.date.issued2011-08-21
dc.identifier.citationOtto, Katharina E; Hesse, Susanne; Wassermann, Tobias N; Rice, Corey A; Suhm, Martin A; Stafforst, Thorsten; Diederichsen, Ulf (2011): Temperature-dependent intensity anomalies in amino acid esters: weak hydrogen bonds in protected glycine, alanine and valine. - Physical chemistry chemical physics : PCCP, Vol. 13, Nr. 31, p. 14119-30
dc.relation.ISSN1463-9084
dc.identifier.urihttp://resolver.sub.uni-goettingen.de/purl?gs-1/8705
dc.description.abstractEsters of glycine, alanine and valine are investigated by FTIR and Raman spectroscopy in supersonic jets as gas phase model systems for the neutral peptide N-terminus. The NH-stretching vibrations exhibit very large temperature- and substitution-dependent intensity anomalies which are related to weak, bifurcated intramolecular hydrogen bonds to the carbonyl group. Comparison to theory is only satisfactory at low temperature. Spectral NH aggregation shifts are small or even negligible and the associated IR intensity is remarkably low. In the case of valine, chirality recognition effects are nevertheless detected and rationalized. Comparison to quantum-chemical calculations for dimers shows that dispersion interactions are essential. It also rules out cooperative hydrogen bond topologies and points at deficiencies in standard harmonic treatments with the linear dipole approximation.
dc.languageeng
dc.language.isoeng
dc.rightsopenAccess
dc.subjectRaman spectroscopy; amino acid esters; dispersion interactions
dc.subject.meshAlanine
dc.subject.meshEsters
dc.subject.meshGlycine
dc.subject.meshHydrogen Bonding
dc.subject.meshSpectroscopy, Fourier Transform Infrared
dc.subject.meshSpectrum Analysis, Raman
dc.subject.meshTemperature
dc.subject.meshValine
dc.titleTemperature-dependent intensity anomalies in amino acid esters: weak hydrogen bonds in protected glycine, alanine and valine.
dc.typejournalArticle
dc.identifier.doi10.1039/c1cp20883g
dc.type.versionpublishedVersion
dc.identifier.fs578738
dc.bibliographicCitation.volume13
dc.bibliographicCitation.issue31
dc.bibliographicCitation.firstPage14119
dc.bibliographicCitation.lastPage14130
dc.type.subtypejournalArticle
dc.identifier.pmid21709896
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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