CLOPPA analysis of the molecular polarizability and the energy of strong intramolecular hydrogen bonds: Resonance assisted?

Autores
Giribet, Claudia Gloria; Ruiz de Azua, Martín César
Año de publicación
2012
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
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, Claudia Gloria. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas. Oficina de Coordinación Administrativa Ciudad Universitaria. Instituto de Física de Buenos Aires. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales. Instituto de Física de Buenos Aires; Argentina
Fil: Ruiz de Azua, Martín César. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas. Oficina de Coordinación Administrativa Ciudad Universitaria. Instituto de Física de Buenos Aires. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales. Instituto de Física de Buenos Aires; Argentina
Materia
Cloppa
Molecular Polarizability And Energy
Strong Intramolecular Hydrogen Bonds
Rahb
Nivel de accesibilidad
acceso abierto
Condiciones de uso
https://creativecommons.org/licenses/by-nc-sa/2.5/ar/
Repositorio
CONICET Digital (CONICET)
Institución
Consejo Nacional de Investigaciones Científicas y Técnicas
OAI Identificador
oai:ri.conicet.gov.ar:11336/56126
Acceder
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oai_identifier_str oai:ri.conicet.gov.ar:11336/56126
network_acronym_str CONICETDig
repository_id_str 3498
network_name_str CONICET Digital (CONICET)
spelling CLOPPA analysis of the molecular polarizability and the energy of strong intramolecular hydrogen bonds: Resonance assisted?Giribet, Claudia GloriaRuiz de Azua, Martín CésarCloppaMolecular Polarizability And EnergyStrong Intramolecular Hydrogen BondsRahbhttps://purl.org/becyt/ford/1.3https://purl.org/becyt/ford/1The 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, Claudia Gloria. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas. Oficina de Coordinación Administrativa Ciudad Universitaria. Instituto de Física de Buenos Aires. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales. Instituto de Física de Buenos Aires; ArgentinaFil: Ruiz de Azua, Martín César. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas. Oficina de Coordinación Administrativa Ciudad Universitaria. Instituto de Física de Buenos Aires. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales. Instituto de Física de Buenos Aires; ArgentinaAmerican Chemical Society2012-11info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionhttp://purl.org/coar/resource_type/c_6501info:ar-repo/semantics/articuloapplication/pdfapplication/pdfapplication/pdfhttp://hdl.handle.net/11336/56126Giribet, Claudia Gloria; Ruiz de Azua, Martín César; CLOPPA analysis of the molecular polarizability and the energy of strong intramolecular hydrogen bonds: Resonance assisted?; American Chemical Society; Journal of Physical Chemistry A; 116; 49; 11-2012; 12175-121831089-5639CONICET DigitalCONICETenginfo:eu-repo/semantics/altIdentifier/doi/10.1021/jp309612ainfo:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by-nc-sa/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2025-09-03T10:08:21Zoai:ri.conicet.gov.ar:11336/56126instacron:CONICETInstitucionalhttp://ri.conicet.gov.ar/Organismo científico-tecnológicoNo correspondehttp://ri.conicet.gov.ar/oai/requestdasensio@conicet.gov.ar; lcarlino@conicet.gov.arArgentinaNo correspondeNo correspondeNo correspondeopendoar:34982025-09-03 10:08:22.084CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse
dc.title.none.fl_str_mv CLOPPA analysis of the molecular polarizability and the energy of strong intramolecular hydrogen bonds: Resonance assisted?
title CLOPPA analysis of the molecular polarizability and the energy of strong intramolecular hydrogen bonds: Resonance assisted?
spellingShingle CLOPPA analysis of the molecular polarizability and the energy of strong intramolecular hydrogen bonds: Resonance assisted?
Giribet, Claudia Gloria
Cloppa
Molecular Polarizability And Energy
Strong Intramolecular Hydrogen Bonds
Rahb
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?
dc.creator.none.fl_str_mv Giribet, Claudia Gloria
Ruiz de Azua, Martín César
author Giribet, Claudia Gloria
author_facet Giribet, Claudia Gloria
Ruiz de Azua, Martín César
author_role author
author2 Ruiz de Azua, Martín César
author2_role author
dc.subject.none.fl_str_mv Cloppa
Molecular Polarizability And Energy
Strong Intramolecular Hydrogen Bonds
Rahb
topic Cloppa
Molecular Polarizability And Energy
Strong Intramolecular Hydrogen Bonds
Rahb
purl_subject.fl_str_mv https://purl.org/becyt/ford/1.3
https://purl.org/becyt/ford/1
dc.description.none.fl_txt_mv 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, Claudia Gloria. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas. Oficina de Coordinación Administrativa Ciudad Universitaria. Instituto de Física de Buenos Aires. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales. Instituto de Física de Buenos Aires; Argentina
Fil: Ruiz de Azua, Martín César. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas. Oficina de Coordinación Administrativa Ciudad Universitaria. Instituto de Física de Buenos Aires. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales. Instituto de Física de Buenos Aires; Argentina
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.
publishDate 2012
dc.date.none.fl_str_mv 2012-11
dc.type.none.fl_str_mv info:eu-repo/semantics/article
info:eu-repo/semantics/publishedVersion
http://purl.org/coar/resource_type/c_6501
info:ar-repo/semantics/articulo
format article
status_str publishedVersion
dc.identifier.none.fl_str_mv http://hdl.handle.net/11336/56126
Giribet, Claudia Gloria; Ruiz de Azua, Martín César; CLOPPA analysis of the molecular polarizability and the energy of strong intramolecular hydrogen bonds: Resonance assisted?; American Chemical Society; Journal of Physical Chemistry A; 116; 49; 11-2012; 12175-12183
1089-5639
CONICET Digital
CONICET
url http://hdl.handle.net/11336/56126
identifier_str_mv Giribet, Claudia Gloria; Ruiz de Azua, Martín César; CLOPPA analysis of the molecular polarizability and the energy of strong intramolecular hydrogen bonds: Resonance assisted?; American Chemical Society; Journal of Physical Chemistry A; 116; 49; 11-2012; 12175-12183
1089-5639
CONICET Digital
CONICET
dc.language.none.fl_str_mv eng
language eng
dc.relation.none.fl_str_mv info:eu-repo/semantics/altIdentifier/doi/10.1021/jp309612a
dc.rights.none.fl_str_mv info:eu-repo/semantics/openAccess
https://creativecommons.org/licenses/by-nc-sa/2.5/ar/
eu_rights_str_mv openAccess
rights_invalid_str_mv https://creativecommons.org/licenses/by-nc-sa/2.5/ar/
dc.format.none.fl_str_mv application/pdf
application/pdf
application/pdf
dc.publisher.none.fl_str_mv American Chemical Society
publisher.none.fl_str_mv American Chemical Society
dc.source.none.fl_str_mv reponame:CONICET Digital (CONICET)
instname:Consejo Nacional de Investigaciones Científicas y Técnicas
reponame_str CONICET Digital (CONICET)
collection CONICET Digital (CONICET)
instname_str Consejo Nacional de Investigaciones Científicas y Técnicas
repository.name.fl_str_mv CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicas
repository.mail.fl_str_mv dasensio@conicet.gov.ar; lcarlino@conicet.gov.ar
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score 13.13397

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