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
- Institución
- Consejo Nacional de Investigaciones Científicas y Técnicas
- OAI Identificador
- oai:ri.conicet.gov.ar:11336/183644
Ver los metadatos del registro completo
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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 Técnicas2025-09-03T09:55:16Zoai: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:34982025-09-03 09:55:16.498CONICET 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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1842269334340108288 |
score |
13.13397 |