Abstract:
Based on a combination of a gas-phase DFT electronic structure calculation at PBE/L2 level implemented in the highly efficient ‘Priroda’ program package with consecutive fast solvation energy evaluation by continuum solvation model, a liable methodology has been developed for accurate calculation of the standard redox potentials for diarylnitroxides in acetonitrile solution.
Document Type:
Article
Language: English
Citation:
O. A. Levitskiy, T. V. Magdesieva, “Computational electrochemistry of diarylnitroxides”, Mendeleev Commun., 28:2 (2018), 187–189
Linking options:
https://www.mathnet.ru/eng/mendc1708
https://www.mathnet.ru/eng/mendc/v28/i2/p187
This publication is cited in the following 7 articles:
E. V. Tretyakov, V. I. Ovcharenko, A. O. Terent'ev, I. B. Krylov, T. V. Magdesieva, D. G. Mazhukin, N. P. Gritsan, “Conjugated nitroxides”, Russian Chem. Reviews, 91:2 (2022), RCR5025
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
Oleg A. Levitskiy, Dmitry A. Dulov, Alexey V. Bogdanov, Tatiana V. Magdesieva, “Carbon‐ and SO2‐Locked Diarylnitroxides: Quantum Chemical Consideration, Synthesis, and Electrochemistry”, Eur J Org Chem, 2019:36 (2019), 6225
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
Oleg A. Levitskiy, Dmitry A. Dulov, Oleg M. Nikitin, Alexey V. Bogdanov, Dmitry B. Eremin, Ksenia A. Paseshnichenko, Tatiana V. Magdesieva, “Competitive Routes for Electrochemical Oxidation of Substituted Diarylamines: the Guidelines”, ChemElectroChem, 5:22 (2018), 3391
T. V. Magdesieva, O. A. Levitskiy, “Molecular design of stable diarylnitroxides”, Russian Chem. Reviews, 87:7 (2018), 707–725
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