title: Resonance-assisted stabilisation of hydrogen bonds probed by NMR spectroscopy and path integral molecular dynamics.
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.
authors.affiliation: Institute of Organic Chemistry and Biochemistry, AS CR, Flemingovo nám. 2, 166 10 Prague, Czech Republic. dracinsky@uochb.cas.cz.
authors.forename: M
authors.initials: M
authors.lastname: Dračínský
authors.forename: L
authors.initials: L
authors.lastname: Čechová
authors.forename: P
authors.initials: P
authors.lastname: Hodgkinson
authors.forename: E
authors.initials: E
authors.lastname: Procházková
authors.forename: Z
authors.initials: Z
authors.lastname: Janeba
mesh_terms: D006860:Hydrogen Bonding; D009682:Magnetic Resonance Spectroscopy; D056004:Molecular Dynamics Simulation; D009603:Nitroso Compounds / Q000737:chemistry*; D011743:Pyrimidines / Q000737:chemistry*
chemical_list: D009603:Nitroso Compounds; D011743:Pyrimidines