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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. © 2012 American Chemical Society.

Registro:

Documento: Artículo
Título:CLOPPA analysis of the molecular polarizability and the energy of strong intramolecular hydrogen bonds: Resonance assisted?
Autor:Giribet, C.G.; Ruiz De Azúa, M.C.
Filiación:Department of Physics, Facultad de Ciencias Exactas y Naturales, University of Buenos Aires, 1428 Buenos Aires, Argentina
Palabras clave:Delocalizations; Intramolecular hydrogen bond; Linear response; Localized orbitals; Malonaldehyde; Molecular polarizabilities; Polarizabilities; Potential energy curves; Propagator approach; Aldehydes; Polarization; Hydrogen bonds; malonaldehyde; article; chemistry; hydrogen bond; quantum theory; Hydrogen Bonding; Malondialdehyde; Quantum Theory
Año:2012
Volumen:116
Número:49
Página de inicio:12175
Página de fin:12183
DOI: http://dx.doi.org/10.1021/jp309612a
Título revista:Journal of Physical Chemistry A
Título revista abreviado:J Phys Chem A
ISSN:10895639
CODEN:JPCAF
CAS:malonaldehyde, 542-78-9; Malondialdehyde, 542-78-9
Registro:https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_10895639_v116_n49_p12175_Giribet

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Citas:

---------- APA ----------
Giribet, C.G. & Ruiz De Azúa, M.C. (2012) . CLOPPA analysis of the molecular polarizability and the energy of strong intramolecular hydrogen bonds: Resonance assisted?. Journal of Physical Chemistry A, 116(49), 12175-12183.
http://dx.doi.org/10.1021/jp309612a
---------- CHICAGO ----------
Giribet, C.G., Ruiz De Azúa, M.C. "CLOPPA analysis of the molecular polarizability and the energy of strong intramolecular hydrogen bonds: Resonance assisted?" . Journal of Physical Chemistry A 116, no. 49 (2012) : 12175-12183.
http://dx.doi.org/10.1021/jp309612a
---------- MLA ----------
Giribet, C.G., Ruiz De Azúa, M.C. "CLOPPA analysis of the molecular polarizability and the energy of strong intramolecular hydrogen bonds: Resonance assisted?" . Journal of Physical Chemistry A, vol. 116, no. 49, 2012, pp. 12175-12183.
http://dx.doi.org/10.1021/jp309612a
---------- VANCOUVER ----------
Giribet, C.G., Ruiz De Azúa, M.C. CLOPPA analysis of the molecular polarizability and the energy of strong intramolecular hydrogen bonds: Resonance assisted?. J Phys Chem A. 2012;116(49):12175-12183.
http://dx.doi.org/10.1021/jp309612a