Abstract:
The oxidation potential Eox of cyclic nitroxide radicals in water has been calculated using density functional theory methods and the polarizable continuum solvent model. Robust correlations were obtained between the calculated and experimental Eox values with the lowest mean unsigned error of 10mV. The electrostatic model was demonstrated as a useful approximation for the calculations of Eox.
Citation:
V. B. Krapivin, A. S. Mendkovich, V. D. Sen', V. B. Luzhkov, “Quantum chemical calculations of hydration electrostatics and electrochemical oxidation potential of cyclic nitroxide radicals”, Mendeleev Commun., 29:1 (2019), 77–79
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https://www.mathnet.ru/eng/mendc1428
https://www.mathnet.ru/eng/mendc/v29/i1/p77
This publication is cited in the following 4 articles:
Krzysztof Budny‐Godlewski, Dariusz G. Piekarski, Iwona Justyniak, Michał K. Leszczyński, Jan Nawrocki, Adam Kubas, Janusz Lewiński, “Uncovering Factors Controlling Reactivity of Metal‐TEMPO Reaction Systems in the Solid State and Solution”, Chemistry A European J, 2024
V. B. Krapivin, V. B. Luzhkov, “Molecular modeling of the conformational dynamics of nitroxide derivatives of chitosan in aqueous solution”, Russ Chem Bull, 70:8 (2021), 1523
V. B. Luzhkov, “Treatment of the Conformational Contributions in Quantum Mechanical Calculations of the Redox Potentials of Nitroxyl Radicals”, Russ. J. Phys. Chem., 94:5 (2020), 908
Vladimir B. Krapivin, Vasily D. Sen', Victor B. Luzhkov, “Quantum chemical calculations of the one-electron oxidation potential of nitroxide spin labels in biologically active compounds”, Chemical Physics, 522 (2019), 214
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