Issue 17, 2017

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

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.

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

Supplementary files

Article information

Article type
Paper
Submitted
22 Nov 2016
Accepted
21 Dec 2016
First published
03 Jan 2017
This article is Open Access
Creative Commons BY license

Phys. Chem. Chem. Phys., 2017,19, 10727-10737

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

T. Forsting, H. C. Gottschalk, B. Hartwig, M. Mons and M. A. Suhm, Phys. Chem. Chem. Phys., 2017, 19, 10727 DOI: 10.1039/C6CP07989J

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