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...
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2012
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| Acceso en línea: | https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_10895639_v116_n49_p12175_Giribet http://hdl.handle.net/20.500.12110/paper_10895639_v116_n49_p12175_Giribet |
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paper:paper_10895639_v116_n49_p12175_Giribet2023-06-08T16:06:31Z CLOPPA analysis of the molecular polarizability and the energy of strong intramolecular hydrogen bonds: Resonance assisted? Giribet, Claudia Gloria Ruiz de Azúa, Martín César 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 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. Fil:Giribet, C.G. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales; Argentina. Fil:Ruiz De Azúa, M.C. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales; Argentina. 2012 https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_10895639_v116_n49_p12175_Giribet http://hdl.handle.net/20.500.12110/paper_10895639_v116_n49_p12175_Giribet |
| institution |
Universidad de Buenos Aires |
| institution_str |
I-28 |
| repository_str |
R-134 |
| collection |
Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA) |
| topic |
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 |
| spellingShingle |
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 Giribet, Claudia Gloria Ruiz de Azúa, Martín César CLOPPA analysis of the molecular polarizability and the energy of strong intramolecular hydrogen bonds: Resonance assisted? |
| topic_facet |
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 |
| description |
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. |
| author |
Giribet, Claudia Gloria Ruiz de Azúa, Martín César |
| author_facet |
Giribet, Claudia Gloria Ruiz de Azúa, Martín César |
| author_sort |
Giribet, Claudia Gloria |
| title |
CLOPPA analysis of the molecular polarizability and the energy of strong intramolecular hydrogen bonds: Resonance assisted? |
| title_short |
CLOPPA analysis of the molecular polarizability and the energy of strong intramolecular hydrogen bonds: Resonance assisted? |
| title_full |
CLOPPA analysis of the molecular polarizability and the energy of strong intramolecular hydrogen bonds: Resonance assisted? |
| title_fullStr |
CLOPPA analysis of the molecular polarizability and the energy of strong intramolecular hydrogen bonds: Resonance assisted? |
| title_full_unstemmed |
CLOPPA analysis of the molecular polarizability and the energy of strong intramolecular hydrogen bonds: Resonance assisted? |
| title_sort |
cloppa analysis of the molecular polarizability and the energy of strong intramolecular hydrogen bonds: resonance assisted? |
| publishDate |
2012 |
| url |
https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_10895639_v116_n49_p12175_Giribet http://hdl.handle.net/20.500.12110/paper_10895639_v116_n49_p12175_Giribet |
| work_keys_str_mv |
AT giribetclaudiagloria cloppaanalysisofthemolecularpolarizabilityandtheenergyofstrongintramolecularhydrogenbondsresonanceassisted AT ruizdeazuamartincesar cloppaanalysisofthemolecularpolarizabilityandtheenergyofstrongintramolecularhydrogenbondsresonanceassisted |
| _version_ |
1768542518141517824 |