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.

doi:10.1039/c5cc05199a

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.

Authors

M. Dračínský

L. Čechová

Professor Paul Hodgkinson paul.hodgkinson@durham.ac.uk
Professor

E. Procházková

Z. Janeba

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