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

Thomas Forsting 1 Hannes C. Gottschalk 1 Beppo Hartwig 1 Michel Mons 2, 3 Martin A. Suhm 1
1 Institut für Physikalische Chemie
2 LIDyl - Laboratoire Interactions, Dynamique et Lasers (ex SPAM)
3 SBM - Structures BioMoléculaires
IRAMIS - Institut Rayonnement Matière de Saclay, LIDyl - Laboratoire Interactions, Dynamique et Lasers (ex SPAM)
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.
Document type :
Journal articles
Complete list of metadatas
https://hal-cea.archives-ouvertes.fr/cea-01571679
Contributor : Caroline Lebe <>
Submitted on : Thursday, August 3, 2017 - 12:07:06 PM
Last modification on : Thursday, February 7, 2019 - 2:55:40 PM

Links full text

openaccess

Identifiers

Collections

CEA | DSM-IRAMIS | IRAMIS-LIDYL | UNIV-PARIS-SACLAY | CEA-DRF | CEA-UPSAY

Citation

Thomas Forsting, Hannes C. Gottschalk, Beppo Hartwig, Michel Mons, Martin A. Suhm. Correcting the record: the dimers and trimers of trans-N-methylacetamide . Physical Chemistry Chemical Physics, Royal Society of Chemistry, 2017, 19, pp.10727-10737 ⟨10.1039/C6CP07989J⟩. ⟨cea-01571679⟩

Export

BibTeX TEI DC DCterms EndNote

Share

Metrics

Record views

359

Contact

support.ccsd.cnrs.fr
hal.support@ccsd.cnrs.fr
Logo CCSD