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Ortega-Moo C, Durán R, Herrera B, et al. Study of antiradical mechanisms with dihydroxybenzenes using reaction force and reaction electronic flux. Phys Chem Chem Phys. 2017;19(22):14512-14519doi: 10.1039/c7cp01304c.
Ortega-Moo, C., Durán, R., Herrera, B., Gutiérrez-Oliva, S., Toro-Labbé, A., & Vargas, R. (2017). Study of antiradical mechanisms with dihydroxybenzenes using reaction force and reaction electronic flux. Physical chemistry chemical physics : PCCP, 19(22), 14512-14519. https://doi.org/10.1039/c7cp01304c
Ortega-Moo, Cristina, et al. "Study of antiradical mechanisms with dihydroxybenzenes using reaction force and reaction electronic flux." Physical chemistry chemical physics : PCCP vol. 19,22 (2017): 14512-14519. doi: https://doi.org/10.1039/c7cp01304c
Ortega-Moo C, Durán R, Herrera B, Gutiérrez-Oliva S, Toro-Labbé A, Vargas R. Study of antiradical mechanisms with dihydroxybenzenes using reaction force and reaction electronic flux. Phys Chem Chem Phys. 2017 Jun 07;19(22):14512-14519. doi: 10.1039/c7cp01304c. PMID: 28537305.
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Phys Chem Chem Phys. 2017 Jun 07;19(22):14512-14519. doi: 10.1039/c7cp01304c.

Study of antiradical mechanisms with dihydroxybenzenes using reaction force and reaction electronic flux.

Physical chemistry chemical physics : PCCP

Cristina Ortega-Moo, Rocio Durán, Bárbara Herrera, Soledad Gutiérrez-Oliva, Alejandro Toro-Labbé, Rubicelia Vargas

Affiliations

  1. Departamento de Química, División de Ciencias Básicas e Ingenierías, Universidad Autónoma Metropolitana-Iztapalapa, San Rafael Atlixco 186, Col. Vicentina, Iztapalapa, A.P. 55-534, 09340, Ciudad de México, Mexico. [email protected].

PMID: 28537305 DOI: 10.1039/c7cp01304c

Abstract

Phenolic compounds represent an important category of antioxidants because they help inhibit the oxidation process of organic compounds, while also acting as antiradicals in many biological processes. In this work, we analyze the transfer mechanisms for a set of catechols and resorcinols of a single electron, proton and hydrogen, with the radical peroxyl (˙OOH) and with different electron withdrawing and donating groups as substituents. By using the M05-2X exchange correlation functional within the Density Functional Theory framework combined with the 6-311++G(d,p) basis set, we were able to compute the Gibbs free energies for all mechanisms and compounds. According to the thermodynamic results, the hydrogen atom transfer mechanism was the most favorable. Therefore, this mechanism with substituents -CH

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