title: CLOPPA analysis of the molecular polarizability and the energy of strong intramolecular hydrogen bonds: resonance assisted?
abstract: The contributions from localized orbitals within the polarization propagator approach (CLOPPA) method is applied to investigate the influence of the π system on the polarizability of the intramolecular hydrogen bond of malonaldehyde, in order to address if this linear response property provides evidence for the existence of the resonance assisted HB (RAHB) mechanism. On the same grounds, this influence on the energy of the hydrogen bond and the potential energy curve of the proton are also evaluated. Results obtained seem to confirm that the π system delocalizes on the hydrogen bond region, and this effect of delocalization is partially responsible for the unusual strength of this intramolecular hydrogen bond.
authors.affiliation: Department of Physics, Facultad de Ciencias Exactas y Naturales, University of Buenos Aires, Ciudad Universitaria, IFIBA-CONICET, Pab. I, 1428 Buenos Aires, Argentina. giribet@df.uba.ar
authors.forename: Claudia G
authors.initials: CG
authors.lastname: Giribet
authors.forename: Martín C
authors.initials: MC
authors.lastname: Ruiz de Azúa
mesh_terms: D006860:Hydrogen Bonding; D008315:Malondialdehyde / Q000737:chemistry*; D011789:Quantum Theory
chemical_list: D008315:Malondialdehyde