Prediction of one-electron electrode potentials of some quinones in dimethylsulfoxide

Electrochemical behavior of quercetin: Experimental and theoretical studies

“…Alternatively, quercetin can be converted to its oxidized form (Q) using o-benzoquinone (Bq) as a reference molecule according to the following isodesmic reaction [25][26][27]:…”

“…We have recently showed that electrode potentials can be calculated using quantum mechanical calculations [25][26][27], in which we theoretically studied the electrode potentials of quinones derivatives in aqueous solution [25,26] and non-aqueous solution of dimethyl sulfoxide (DMSO) [27]. The ability to calculate redox potentials accurately is advantageous in a number of different areas [27]. Agreement between experimental and theoretical values for electrode potentials can verify bilaterally accuracy of experimental methods and validity of mathematical models.…”

“…In this study, some interesting results, such as the quercetin standard formal potential, E 0 0 , transfer coefficient, a, charge transfer rate constant, k 0 , and diffusion coefficient, D, of quercetin experimentally have been obtained by various electrochemical methods and some of these results were compared with theoretical values. We have recently showed that electrode potentials can be calculated using quantum mechanical calculations [25][26][27], in which we theoretically studied the electrode potentials of quinones derivatives in aqueous solution [25,26] and non-aqueous solution of dimethyl sulfoxide (DMSO) [27]. The ability to calculate redox potentials accurately is advantageous in a number of different areas [27].…”

Computational electrode potential of a coumestan derivative: Theoretical and experimental studies

“…The oxidised form of Cou (Cou ox ) can also be converted to its reduced form (Cou red ) using pyrocatechol (Q red ) as a reference molecule according to the following isodesmic reaction [11]:…”

“…We, among others, have recently shown that the electrode potentials of some quinone derivatives in aqueous and non-aqueous solutions can be calculated with a low uncertainty [11][12][13]. The computational electrode potentials were obtained with different quantum mechanical methods, such as density functional theory [11,13] and Hartree -Fock ab initio calculations [12]. The average error for the calculation of electrode potentials depends on the level of employed theories and the kind of solvent in which quinones are dissolved.…”