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

Dračínský, M.; Čechová, L.; Hodgkinson, P.; Procházková, E.; Janeba, Z.

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.

Citation

Dračínský, M., Čechová, L., Hodgkinson, P., Procházková, E., & Janeba, Z. (2015). Resonance-assisted stabilisation of hydrogen bonds probed by NMR spectroscopy and path integral molecular dynamics. Chemical Communications, 51(73), 13986-13989. https://doi.org/10.1039/c5cc05199a

• Journal Article Type: Article
• Acceptance Date: Jul 23, 2015
• Publication Date: Sep 21, 2015
• Deposit Date: Jan 8, 2016
• Publicly Available Date: Jan 18, 2016
• Journal: Chemical Communications
• Print ISSN: 1359-7345
• Electronic ISSN: 1364-548X
• Publisher: Royal Society of Chemistry
• Peer Reviewed: Peer Reviewed
• Volume: 51
• Issue: 73
• Pages: 13986-13989
• DOI: https://doi.org/10.1039/c5cc05199a
• Public URL: https://durham-repository.worktribe.com/output/1395057