CLOPPA Analysis of the Molecular Polarizability and the Energy of Strong Intramolecular Hydrogen Bonds: Resonance Assisted?

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 evid...

Full description

Saved in:
Bibliographic Details
Published inThe journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory Vol. 116; no. 49; pp. 12175 - 12183
Main Authors Giribet, Claudia G, Ruiz de Azúa, Martín C
Format Journal Article
LanguageEnglish
Published United States American Chemical Society 13.12.2012
Subjects
Grounds
Hydrogen Bonding
Hydrogen bonds
Malondialdehyde - chemistry
Orbitals
Physical chemistry
Polarization
Potential energy
Quantum Theory
Spectroscopy
Strength
Online AccessGet full text

Cover

More Information
Summary: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.
Bibliography:ObjectType-Article-1
SourceType-Scholarly Journals-1
ObjectType-Feature-2
content type line 23
ObjectType-Article-2
ObjectType-Feature-1
ISSN:1089-5639
1520-5215
DOI:10.1021/jp309612a