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Issue 73, 2015
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Resonance-assisted stabilisation of hydrogen bonds probed by NMR spectroscopy and path integral molecular dynamics

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Abstract

Path integral molecular dynamics and experimental NMR data are used to investigate resonance-assisted hydrogen bonds (RAHBs). When nuclear delocalisation is included in chemical shift calculations, the agreement with experiment is excellent, while static calculations show very poor performance. The results support the concept of RAHB, which has recently been questioned.

Graphical abstract: Resonance-assisted stabilisation of hydrogen bonds probed by NMR spectroscopy and path integral molecular dynamics

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Article information


Submitted
24 Jun 2015
Accepted
23 Jul 2015
First published
23 Jul 2015

This article is Open Access

Chem. Commun., 2015,51, 13986-13989
Article type
Communication
Author version available

Resonance-assisted stabilisation of hydrogen bonds probed by NMR spectroscopy and path integral molecular dynamics

M. Dračínský, L. Čechová, P. Hodgkinson, E. Procházková and Z. Janeba, Chem. Commun., 2015, 51, 13986
DOI: 10.1039/C5CC05199A

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