Concertedness and solvent effects in multiple proton transfer reactions: the formic acid dimer in solution

Autores
Kohanoff, Jorge Jose; Koval, Sergio Fabian; Estrin, Dario Ariel; Laria, Daniel Hector; Abashkin, Y.
Año de publicación
2000
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
Using an approach based on a hybrid quantum mechanical-molecular mechanical (QM-MM) strategy, the case of double proton transfer (PT) in the formic acid dimer, embedded in a cluster of polar solvent molecules was examined. The aim was to determine the influence of external constraints and solvent fluctuations on the energetic and dynamic aspects of multiple proton transfer phenomena in solution. The presence of the solvent reduced the barrier height by a factor seemingly independent of the solvent-free value. Further, it was found that the dynamics of PT events is deeply connected to the dynamics of the solvent.
Fil: Kohanoff, Jorge Jose. The Abdus Salam; Italia. The Queens University of Belfast; Irlanda. The Abdus Salam. International Centre for Theoretical Physics; Italia
Fil: Koval, Sergio Fabian. The Abdus Salam. International Centre for Theoretical Physics; Italia. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Rosario. Instituto de Física de Rosario. Universidad Nacional de Rosario. Instituto de Física de Rosario; Argentina. The Abdus Salam; Italia
Fil: Estrin, Dario Ariel. The Abdus Salam; Italia. Consejo Nacional de Investigaciones Científicas y Técnicas. Oficina de Coordinación Administrativa Ciudad Universitaria. Instituto de Química, Física de los Materiales, Medioambiente y Energía. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales. Instituto de Química, Física de los Materiales, Medioambiente y Energía; Argentina. The Abdus Salam. International Centre for Theoretical Physics; Italia
Fil: Laria, Daniel Hector. Universidad de Buenos Aires; Argentina. Comisión Nacional de Energía Atómica; Argentina. The Abdus Salam; Italia. The Abdus Salam. International Centre for Theoretical Physics; Italia. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina
Fil: Abashkin, Y.. NCI-Frederick Cancer Research and Development Center; Estados Unidos
Materia
transferencia de protones
dimero acido formico
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:11336/183644
Acceder
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network_acronym_str CONICETDig
repository_id_str 3498
network_name_str CONICET Digital (CONICET)
spelling Concertedness and solvent effects in multiple proton transfer reactions: the formic acid dimer in solutionKohanoff, Jorge JoseKoval, Sergio FabianEstrin, Dario ArielLaria, Daniel HectorAbashkin, Y.transferencia de protonesdimero acido formicohttps://purl.org/becyt/ford/1.4https://purl.org/becyt/ford/1Using an approach based on a hybrid quantum mechanical-molecular mechanical (QM-MM) strategy, the case of double proton transfer (PT) in the formic acid dimer, embedded in a cluster of polar solvent molecules was examined. The aim was to determine the influence of external constraints and solvent fluctuations on the energetic and dynamic aspects of multiple proton transfer phenomena in solution. The presence of the solvent reduced the barrier height by a factor seemingly independent of the solvent-free value. Further, it was found that the dynamics of PT events is deeply connected to the dynamics of the solvent.Fil: Kohanoff, Jorge Jose. The Abdus Salam; Italia. The Queens University of Belfast; Irlanda. The Abdus Salam. International Centre for Theoretical Physics; ItaliaFil: Koval, Sergio Fabian. The Abdus Salam. International Centre for Theoretical Physics; Italia. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Rosario. Instituto de Física de Rosario. Universidad Nacional de Rosario. Instituto de Física de Rosario; Argentina. The Abdus Salam; ItaliaFil: Estrin, Dario Ariel. The Abdus Salam; Italia. Consejo Nacional de Investigaciones Científicas y Técnicas. Oficina de Coordinación Administrativa Ciudad Universitaria. Instituto de Química, Física de los Materiales, Medioambiente y Energía. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales. Instituto de Química, Física de los Materiales, Medioambiente y Energía; Argentina. The Abdus Salam. International Centre for Theoretical Physics; ItaliaFil: Laria, Daniel Hector. Universidad de Buenos Aires; Argentina. Comisión Nacional de Energía Atómica; Argentina. The Abdus Salam; Italia. The Abdus Salam. International Centre for Theoretical Physics; Italia. Consejo Nacional de Investigaciones Científicas y Técnicas; ArgentinaFil: Abashkin, Y.. NCI-Frederick Cancer Research and Development Center; Estados UnidosAmerican Institute of Physics2000-03info: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/11336/183644Kohanoff, Jorge Jose; Koval, Sergio Fabian; Estrin, Dario Ariel; Laria, Daniel Hector; Abashkin, Y.; Concertedness and solvent effects in multiple proton transfer reactions: the formic acid dimer in solution; American Institute of Physics; Journal of Chemical Physics; 112; 21; 3-2000; 9498-95080021-9606CONICET DigitalCONICETenginfo:eu-repo/semantics/altIdentifier/url/https://aip.scitation.org/doi/10.1063/1.481585info:eu-repo/semantics/altIdentifier/doi/10.1063/1.481585info:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by-nc-sa/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2025-09-29T09:57:35Zoai:ri.conicet.gov.ar:11336/183644instacron: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:34982025-09-29 09:57:35.772CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse
dc.title.none.fl_str_mv Concertedness and solvent effects in multiple proton transfer reactions: the formic acid dimer in solution
title Concertedness and solvent effects in multiple proton transfer reactions: the formic acid dimer in solution
spellingShingle Concertedness and solvent effects in multiple proton transfer reactions: the formic acid dimer in solution
Kohanoff, Jorge Jose
transferencia de protones
dimero acido formico
title_short Concertedness and solvent effects in multiple proton transfer reactions: the formic acid dimer in solution
title_full Concertedness and solvent effects in multiple proton transfer reactions: the formic acid dimer in solution
title_fullStr Concertedness and solvent effects in multiple proton transfer reactions: the formic acid dimer in solution
title_full_unstemmed Concertedness and solvent effects in multiple proton transfer reactions: the formic acid dimer in solution
title_sort Concertedness and solvent effects in multiple proton transfer reactions: the formic acid dimer in solution
dc.creator.none.fl_str_mv Kohanoff, Jorge Jose
Koval, Sergio Fabian
Estrin, Dario Ariel
Laria, Daniel Hector
Abashkin, Y.
author Kohanoff, Jorge Jose
author_facet Kohanoff, Jorge Jose
Koval, Sergio Fabian
Estrin, Dario Ariel
Laria, Daniel Hector
Abashkin, Y.
author_role author
author2 Koval, Sergio Fabian
Estrin, Dario Ariel
Laria, Daniel Hector
Abashkin, Y.
author2_role author
author
author
author
dc.subject.none.fl_str_mv transferencia de protones
dimero acido formico
topic transferencia de protones
dimero acido formico
purl_subject.fl_str_mv https://purl.org/becyt/ford/1.4
https://purl.org/becyt/ford/1
dc.description.none.fl_txt_mv Using an approach based on a hybrid quantum mechanical-molecular mechanical (QM-MM) strategy, the case of double proton transfer (PT) in the formic acid dimer, embedded in a cluster of polar solvent molecules was examined. The aim was to determine the influence of external constraints and solvent fluctuations on the energetic and dynamic aspects of multiple proton transfer phenomena in solution. The presence of the solvent reduced the barrier height by a factor seemingly independent of the solvent-free value. Further, it was found that the dynamics of PT events is deeply connected to the dynamics of the solvent.
Fil: Kohanoff, Jorge Jose. The Abdus Salam; Italia. The Queens University of Belfast; Irlanda. The Abdus Salam. International Centre for Theoretical Physics; Italia
Fil: Koval, Sergio Fabian. The Abdus Salam. International Centre for Theoretical Physics; Italia. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Rosario. Instituto de Física de Rosario. Universidad Nacional de Rosario. Instituto de Física de Rosario; Argentina. The Abdus Salam; Italia
Fil: Estrin, Dario Ariel. The Abdus Salam; Italia. Consejo Nacional de Investigaciones Científicas y Técnicas. Oficina de Coordinación Administrativa Ciudad Universitaria. Instituto de Química, Física de los Materiales, Medioambiente y Energía. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales. Instituto de Química, Física de los Materiales, Medioambiente y Energía; Argentina. The Abdus Salam. International Centre for Theoretical Physics; Italia
Fil: Laria, Daniel Hector. Universidad de Buenos Aires; Argentina. Comisión Nacional de Energía Atómica; Argentina. The Abdus Salam; Italia. The Abdus Salam. International Centre for Theoretical Physics; Italia. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina
Fil: Abashkin, Y.. NCI-Frederick Cancer Research and Development Center; Estados Unidos
description Using an approach based on a hybrid quantum mechanical-molecular mechanical (QM-MM) strategy, the case of double proton transfer (PT) in the formic acid dimer, embedded in a cluster of polar solvent molecules was examined. The aim was to determine the influence of external constraints and solvent fluctuations on the energetic and dynamic aspects of multiple proton transfer phenomena in solution. The presence of the solvent reduced the barrier height by a factor seemingly independent of the solvent-free value. Further, it was found that the dynamics of PT events is deeply connected to the dynamics of the solvent.
publishDate 2000
dc.date.none.fl_str_mv 2000-03
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/11336/183644
Kohanoff, Jorge Jose; Koval, Sergio Fabian; Estrin, Dario Ariel; Laria, Daniel Hector; Abashkin, Y.; Concertedness and solvent effects in multiple proton transfer reactions: the formic acid dimer in solution; American Institute of Physics; Journal of Chemical Physics; 112; 21; 3-2000; 9498-9508
0021-9606
CONICET Digital
CONICET
url http://hdl.handle.net/11336/183644
identifier_str_mv Kohanoff, Jorge Jose; Koval, Sergio Fabian; Estrin, Dario Ariel; Laria, Daniel Hector; Abashkin, Y.; Concertedness and solvent effects in multiple proton transfer reactions: the formic acid dimer in solution; American Institute of Physics; Journal of Chemical Physics; 112; 21; 3-2000; 9498-9508
0021-9606
CONICET Digital
CONICET
dc.language.none.fl_str_mv eng
language eng
dc.relation.none.fl_str_mv info:eu-repo/semantics/altIdentifier/url/https://aip.scitation.org/doi/10.1063/1.481585
info:eu-repo/semantics/altIdentifier/doi/10.1063/1.481585
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 Institute of Physics
publisher.none.fl_str_mv American Institute of Physics
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 13.070432

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