INVESTIGADORES
PROVASI patricio Federico
artículos
Título:
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
Autor/es:
M. NATALIA C. ZARYCZ; PATRICIO F. PROVASI
Revista:
MAGNETIC RESONANCE IN CHEMISTRY
Editorial:
JOHN WILEY & SONS LTD
Referencias:
Lugar: LOndres; Año: 2014 vol. 53 p. 120 - 129
ISSN:
0749-1581
Resumen:
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.