Resonance-assisted stabilisation of hydrogen bonds probed by NMR spectroscopy and path integral molecular dynamics
Language English Country Great Britain, England Media print
Document type Journal Article, Research Support, Non-U.S. Gov't
PubMed
26245988
DOI
10.1039/c5cc05199a
Knihovny.cz E-resources
- MeSH
- Magnetic Resonance Spectroscopy MeSH
- Nitroso Compounds chemistry MeSH
- Pyrimidines chemistry MeSH
- Molecular Dynamics Simulation MeSH
- Hydrogen Bonding MeSH
- Publication type
- Journal Article MeSH
- Research Support, Non-U.S. Gov't MeSH
- Names of Substances
- Nitroso Compounds MeSH
- Pyrimidines MeSH
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.
References provided by Crossref.org
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