Martinez-Cifuentes 2017 Molecules

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Martínez-Cifuentes M, Salazar R, Ramírez-Rodríguez O, Weiss-López B, Araya-Maturana R (2017) Experimental and theoretical reduction potentials of some biologically active ortho-carbonyl para-quinones. Molecules 22:577.

» PMID: 28375183 Open Access

Martinez-Cifuentes Maximiliano, Salazar Ricardo, Ramirez-Rodriguez Oney, Weiss-Lopez Boris, Araya-Maturana Ramiro (2017) Molecules

Abstract: The rational design of quinones with specific redox properties is an issue of great interest because of their applications in pharmaceutical and material sciences. In this work, the electrochemical behavior of a series of four p-quinones was studied experimentally and theoretically. The first and second one-electron reduction potentials of the quinones were determined using cyclic voltammetry and correlated with those calculated by density functional theory (DFT) using three different functionals, BHandHLYP, M06-2x and PBE0. The differences among the experimental reduction potentials were explained in terms of structural effects on the stabilities of the formed species. DFT calculations accurately reproduced the first one-electron experimental reduction potentials with R² higher than 0.94. The BHandHLYP functional presented the best fit to the experimental values (R2 = 0.957), followed by M06-2x (R2 = 0.947) and PBE0 (R2 = 0.942). Keywords: Cyclic voltammetry, Density functional theory, Quinones, Redox potential, Semiquinone Bioblast editor: Plangger M


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Regulation: Q-junction effect