Kinetics of radical‐molecule reactions in aqueous solution: A benchmark study of the performance of density functional methods

Annia Galano; Juan Raúl Alvarez‐Idaboy

doi:10.1002/jcc.23715

journal article Aug 21, 2014

Kinetics of radical‐molecule reactions in aqueous solution: A benchmark study of the performance of density functional methods

Annia Galano

Juan Raúl Alvarez‐Idaboy

Journal of Computational Chemistry Vol. 35 No. 28 pp. 2019-2026 · Wiley

View at Publisher Save 10.1002/jcc.23715

Abstract

The performance of 18 density functional approximations has been tested for a very challenging task, the calculations of rate constants for radical‐molecule reactions in aqueous solution. Despite of the many difficulties involved in such an enterprise, six of them provide high quality results, and are recommended to that purpose. They are LC‐ωPBE, M06‐2X, BMK, B2PLYP, M05‐2X, and MN12SX, in that order. This trend was obtained using experimental data as reference. The other relevant aspects used in this benchmark are: (i) the SMD model for mimicking the solvent; (ii) the conventional transition state, the zero‐curvature tunneling correction, and the limit imposed by diffusion for the calculation of the rate constants. Even though changing any of these aspects might alter the trend in performance, at least, when using them, the aforementioned functionals can be successfully used to obtain high quality kinetic data for the kind of reactions investigated in this work. © 2014 Wiley Periodicals, Inc.

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Details

Published: Aug 21, 2014
Vol/Issue: 35(28)
Pages: 2019-2026
License: View

Authors

A

Annia Galano

Departamento de Química Universidad Autónoma Metropolitana‐Iztapalapa San Rafael Atlixco 186, Col. Vicentina, Iztapalapa C. P. 09340 México D. F. México

J

Juan Raúl Alvarez‐Idaboy

Departamento de Física y Química Teórica Facultad de Química Universidad Nacional Autónoma de México México DF 04510 México

Cite This Article

Annia Galano, Juan Raúl Alvarez‐Idaboy (2014). Kinetics of radical‐molecule reactions in aqueous solution: A benchmark study of the performance of density functional methods. Journal of Computational Chemistry, 35(28), 2019-2026. https://doi.org/10.1002/jcc.23715

Kinetics of radical‐molecule reactions in aqueous solution: A benchmark study of the performance of density functional methods

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