Artículo
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" (2000) Journal of Chemical Physics. 112(21):9498-9508
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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.
Registro:
| Documento: | Artículo |
| Título: | Concertedness and solvent effects in multiple proton transfer reactions: the formic acid dimer in solution |
| Autor: | Kohanoff, J.; Koval, S.; Estrin, D.A.; Laria, D.; Abashkin, Y. |
| Ciudad: | Woodbury, NY, United States |
| Filiación: | Intl. Centre for Theoretical Physics, 1-34014 Trieste, Italy Atomistic Simulation Group, Queen's University, Belfast BT7 1NN, United Kingdom Instituto de Física Rosario, Universidad Nacional de Rosario, 27 de Febrero 210 Bis, 2000 Rosario, Argentina Depto. de Quim. Inorgánica, Analitica Y Quim.-Fis. e INQUIMAE, Ciudad Universitaria, Pabellón II, 1428, Buenos Aires, Argentina Intl. Centre for Theoretical Physics, I-34014 Trieste, Italy Depto. de Quim. Inorganica, A., Fac. Cie. Exact. Y Naturales, Ciudad Universitaria, Pabellón II, 1428, Buenos Aires, Argentina Unidad Actividad Química, Comn. Nac. de Ener. Atómica, Avenida Libertador 8250, 1429, Buenos Aires, Argentina |
| Palabras clave: | 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 |
| Año: | 2000 |
| Volumen: | 112 |
| Número: | 21 |
| Página de inicio: | 9498 |
| Página de fin: | 9508 |
| DOI: | http://dx.doi.org/10.1063/1.481585 |
| Título revista: | Journal of Chemical Physics |
| Título revista abreviado: | J Chem Phys |
| ISSN: | 00219606 |
| CODEN: | JCPSA |
| Registro: | https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_00219606_v112_n21_p9498_Kohanoff |
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Citas:
---------- APA ----------
Kohanoff, J., Koval, S., Estrin, D.A., Laria, D. & Abashkin, Y. (2000) . Concertedness and solvent effects in multiple proton transfer reactions: the formic acid dimer in solution. Journal of Chemical Physics, 112(21), 9498-9508.http://dx.doi.org/10.1063/1.481585
---------- CHICAGO ----------
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" . Journal of Chemical Physics 112, no. 21 (2000) : 9498-9508.http://dx.doi.org/10.1063/1.481585
---------- MLA ----------
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" . Journal of Chemical Physics, vol. 112, no. 21, 2000, pp. 9498-9508.http://dx.doi.org/10.1063/1.481585
---------- VANCOUVER ----------
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. J Chem Phys. 2000;112(21):9498-9508.http://dx.doi.org/10.1063/1.481585
