title: Investigation of the resonance-assisted hydrogen bond in model β-diketones through localized molecular orbital analysis of the spin-spin coupling constants related to the O-H···O hydrogen bond.
abstract: The resonance-assisted hydrogen bond (HB) phenomenon has been studied theoretically by a localized molecular orbital (LMO) decomposition of the spin-spin coupling constants between atoms either involved or close to the O-H···O system of some β-diketones and their saturated counterparts. The analysis, carried out at the level of the second-order polarization propagator approximation, shows that the contributions in terms of LMO to the paramagnetic spin orbital and the spin dipolar Ramsey terms proof the importance of the delocalized π-electron structure supporting the idea of the existence of the resonance-assisted HB phenomenon phenomenon. The LMO contributions to the Fermi contact term indicate mainly the presence of the HB that may or not be linked to the π-electrons.
authors.affiliation: Department of Physics, University of Northeastern CONICET, Av. Libertad 5500, Corrientes, Argentina.
authors.forename: M Natalia C
authors.initials: MN
authors.lastname: Zarycz
authors.forename: Patricio F
authors.initials: PF
authors.lastname: Provasi
mesh_terms: D006860:Hydrogen Bonding; D007659:Ketones / Q000737:chemistry*; D009682:Magnetic Resonance Spectroscopy / Q000379:methods*; D008958:Models, Molecular
chemical_list: D007659:Ketones
keywords: 13C; 17O; 1H; NMR; Ramsey contribution to SSCC; localized molecular orbitals; resonance-assisted hydrogen bond