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Correcting the record: the dimers and trimers of trans-N-methylacetamide

dc.contributor.authorForsting, Thomas
dc.contributor.authorGottschalk, Hannes C.
dc.contributor.authorHartwig, Beppo
dc.contributor.authorMons, Michel
dc.contributor.authorSuhm, Martin A.
dc.date.accessioned2017-01-04T07:57:55Z
dc.date.available2017-01-04T07:57:55Z
dc.date.issued2017
dc.relation.ISSN1463-9084
dc.identifier.urihttp://resolver.sub.uni-goettingen.de/purl?gs-1/14068
dc.description.abstractThe dimer of trans-N-methylacetamide serves as a simple model for hydrogen bonds in peptides, free of any backbone distortions. Its preferred structures represent benchmark systems for an accurate quantum chemical description of protein interactions. The trimer allows for either two linear or three strained hydrogen bonds, with the former being the only structural motif considered so far in the literature, but the latter winning in energy by a large margin due to London dispersion. A combination of linear Raman and infrared supersonic jet techniques with B3LYP-D3/aug-cc-pVTZ quantum chemical predictions corrects earlier tentative spectroscopic assignments based on a hybrid density functional without dispersion correction. Linear Amide I–III infrared spectra of the jet-cooled monomer are compared to those recently obtained by action spectroscopy.
dc.language.isoeng
dc.rightsopenAccess
dc.rights.urihttps://creativecommons.org/licenses/by/3.0/
dc.subjectrans-N-methylacetamide
dc.titleCorrecting the record: the dimers and trimers of trans-N-methylacetamide
dc.typejournalArticle
dc.identifier.doi10.1039/C6CP07989J
dc.type.versionpublishedVersion
dc.relation.pISSN1463-9076
dc.type.subtypejournalArticle
dc.description.statuspeerReviewed
dc.bibliographicCitation.journalPhys. Chem. Chem. Phys.


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