ttt.png Article Swipe

View

Related Concepts

computer science

Martin A. Suhm , Thomas Forsting , Michel Mons , Beppo Hartwig , Hannes C. Gottschalk ·

YOU? · · 2016 · Open Access · · DOI: https://doi.org/10.6084/m9.figshare.4233110 · OA: W4394301740

Two favourable computed structures of N-methylacetamide (NMA) trimer which have been overlooked in previous studies, because they are stabilized by London dispersion interactions in addition to NH...O=C hydrogen bonding. Structure optimization and harmonic spectra at B3LYP-D3(BJ)/aug-cc-pVTZ level confirm that these or similar structures are present in a supersonic jet expansion of NMA in helium which is probed by linear Raman spectroscopy, together with dimers and larger clusters.The calculations were carried out with Gaussian09 E.01, the visualization with Gaussview 5.0.9, the figure was produced with Microsoft Powerpoint 2013.The publication describing these calculations together with the experimental data is currently being prepared.