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.
Type de document :
Article dans une revue
Physical Chemistry Chemical Physics, Royal Society of Chemistry, 2017, 19, pp.10727-10737 〈10.1039/C6CP07989J〉
Liste complète des métadonnées
https://hal-cea.archives-ouvertes.fr/cea-01571679
Contributeur : Caroline Lebe <>
Soumis le : jeudi 3 août 2017 - 12:07:06
Dernière modification le : jeudi 6 septembre 2018 - 15:18:04

Lien texte intégral

openaccess

Identifiants

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〉

Exporter

BibTeX TEI DC DCterms EndNote

Partager

Métriques

Consultations de la notice

241

Contact

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