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dc.contributor.author
Kohanoff, Jorge Jose
dc.contributor.author
Koval, Sergio Fabian
dc.contributor.author
Estrin, Dario Ariel
dc.contributor.author
Laria, Daniel Hector
dc.contributor.author
Abashkin, Y.
dc.date.available
2023-01-05T23:22:07Z
dc.date.issued
2000-03
dc.identifier.citation
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
dc.identifier.issn
0021-9606
dc.identifier.uri
http://hdl.handle.net/11336/183644
dc.description.abstract
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.
dc.format
application/pdf
dc.language.iso
eng
dc.publisher
American Institute of Physics
dc.rights
info:eu-repo/semantics/openAccess
dc.rights.uri
https://creativecommons.org/licenses/by-nc-sa/2.5/ar/
dc.subject
transferencia de protones
dc.subject
dimero acido formico
dc.subject.classification
Físico-Química, Ciencia de los Polímeros, Electroquímica
dc.subject.classification
Ciencias Químicas
dc.subject.classification
CIENCIAS NATURALES Y EXACTAS
dc.title
Concertedness and solvent effects in multiple proton transfer reactions: the formic acid dimer in solution
dc.type
info:eu-repo/semantics/article
dc.type
info:ar-repo/semantics/artículo
dc.type
info:eu-repo/semantics/publishedVersion
dc.date.updated
2021-04-28T21:15:56Z
dc.journal.volume
112
dc.journal.number
21
dc.journal.pagination
9498-9508
dc.journal.pais
Estados Unidos
dc.journal.ciudad
New York
dc.description.fil
Fil: Kohanoff, Jorge Jose. The Abdus Salam; Italia. The Queens University of Belfast; Irlanda. The Abdus Salam. International Centre for Theoretical Physics; Italia
dc.description.fil
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
dc.description.fil
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
dc.description.fil
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
dc.description.fil
Fil: Abashkin, Y.. NCI-Frederick Cancer Research and Development Center; Estados Unidos
dc.journal.title
Journal of Chemical Physics
dc.relation.alternativeid
info:eu-repo/semantics/altIdentifier/url/https://aip.scitation.org/doi/10.1063/1.481585
dc.relation.alternativeid
info:eu-repo/semantics/altIdentifier/doi/http://dx.doi.org/10.1063/1.481585
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