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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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Publication details

The article was received on 24 Jun 2015, accepted on 23 Jul 2015 and first published on 23 Jul 2015


Article type: Communication
DOI: 10.1039/C5CC05199A
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Citation: Chem. Commun., 2015,51, 13986-13989
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    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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