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

Correcting the record: the dimers and trimers of trans-N-methylacetamide
Forsting, T.; Gottschalk, H. C.; Hartwig, B.; Mons, M. & Suhm, M. A. (2017) 
Phys. Chem. Chem. Phys.,.​

Citation Style
Authors
Forsting, Thomas; Gottschalk, Hannes C.; Hartwig, Beppo; Mons, Michel; Suhm, Martin A.
Issue Date
2017
Type
Journal Article
Abstract
The 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.
Journal
Phys. Chem. Chem. Phys. 
Organization
Fakultät für Chemie 
ISSN
1463-9084; 1463-9076
Language
English
Publication of Göttingen University
Yes
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