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

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 fl...

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Detalles Bibliográficos
Autores principales: Kohanoff, J., Koval, S., Estrin, D.A., Laria, D., Abashkin, Y.
Formato: JOUR
Materias:
Activation energy
Charge transfer
Computer simulation
Dimers
Hydrogen bonds
Mathematical models
Molecular dynamics
Molecular structure
Probability density function
Quantum theory
Water
Formic acid dimer
Minimum energy path
Multiple proton transfer
Potential energy surface
Solvation
Solvent polarization
Protons
Acceso en línea:http://hdl.handle.net/20.500.12110/paper_00219606_v112_n21_p9498_Kohanoff
Aporte de:
Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA) de Universidad de Buenos Aires
id todo:paper_00219606_v112_n21_p9498_Kohanoff
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spelling todo:paper_00219606_v112_n21_p9498_Kohanoff2023-10-03T14:23:58Z Concertedness and solvent effects in multiple proton transfer reactions: the formic acid dimer in solution Kohanoff, J. Koval, S. Estrin, D.A. Laria, D. Abashkin, Y. Activation energy Charge transfer Computer simulation Dimers Hydrogen bonds Mathematical models Molecular dynamics Molecular structure Probability density function Quantum theory Water Formic acid dimer Minimum energy path Multiple proton transfer Potential energy surface Solvation Solvent polarization Protons 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. JOUR info:eu-repo/semantics/openAccess http://creativecommons.org/licenses/by/2.5/ar http://hdl.handle.net/20.500.12110/paper_00219606_v112_n21_p9498_Kohanoff
institution Universidad de Buenos Aires
institution_str I-28
repository_str R-134
collection Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA)
topic Activation energy
Charge transfer
Computer simulation
Dimers
Hydrogen bonds
Mathematical models
Molecular dynamics
Molecular structure
Probability density function
Quantum theory
Water
Formic acid dimer
Minimum energy path
Multiple proton transfer
Potential energy surface
Solvation
Solvent polarization
Protons
spellingShingle Activation energy
Charge transfer
Computer simulation
Dimers
Hydrogen bonds
Mathematical models
Molecular dynamics
Molecular structure
Probability density function
Quantum theory
Water
Formic acid dimer
Minimum energy path
Multiple proton transfer
Potential energy surface
Solvation
Solvent polarization
Protons
Kohanoff, J.
Koval, S.
Estrin, D.A.
Laria, D.
Abashkin, Y.
Concertedness and solvent effects in multiple proton transfer reactions: the formic acid dimer in solution
topic_facet Activation energy
Charge transfer
Computer simulation
Dimers
Hydrogen bonds
Mathematical models
Molecular dynamics
Molecular structure
Probability density function
Quantum theory
Water
Formic acid dimer
Minimum energy path
Multiple proton transfer
Potential energy surface
Solvation
Solvent polarization
Protons
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.
format JOUR
author Kohanoff, J.
Koval, S.
Estrin, D.A.
Laria, D.
Abashkin, Y.
author_facet Kohanoff, J.
Koval, S.
Estrin, D.A.
Laria, D.
Abashkin, Y.
author_sort Kohanoff, J.
title Concertedness and solvent effects in multiple proton transfer reactions: the formic acid dimer in solution
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
url http://hdl.handle.net/20.500.12110/paper_00219606_v112_n21_p9498_Kohanoff
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AT kovals concertednessandsolventeffectsinmultipleprotontransferreactionstheformicaciddimerinsolution
AT estrinda concertednessandsolventeffectsinmultipleprotontransferreactionstheformicaciddimerinsolution
AT lariad concertednessandsolventeffectsinmultipleprotontransferreactionstheformicaciddimerinsolution
AT abashkiny concertednessandsolventeffectsinmultipleprotontransferreactionstheformicaciddimerinsolution
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