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

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Mendeleev Communications, 2019, Volume 29, Issue 1, Pages 77–79
DOI: https://doi.org/10.1016/j.mencom.2019.01.026 (Mi mendc1428)

This article is cited in 5 scientific papers (total in 5 papers)

Communications

Quantum chemical calculations of hydration electrostatics and electrochemical oxidation potential of cyclic nitroxide radicals

V. B. Krapivin^ab, A. S. Mendkovich^c, V. D. Sen'^a, V. B. Luzhkov^ab

^a Institute of Problems of Chemical Physics, Russian Academy of Sciences, Chernogolovka, Moscow Region, Russian Federation
^b Department of Chemistry, M.V. Lomonosov Moscow State University, Moscow, Russian Federation
^c N.D. Zelinsky Institute of Organic Chemistry, Russian Academy of Sciences, Moscow, Russian Federation

Full-text PDF (404 kB) Citations (5) Supplementary materials

DOI: https://doi.org/10.1016/j.mencom.2019.01.026

Graphic abstract: Quantum chemical calculations of hydration electrostatics and electrochemical oxidation potential of cyclic nitroxide radicals

Abstract: The oxidation potential E_ox 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 E_ox values with the lowest mean unsigned error of 10mV. The electrostatic model was demonstrated as a useful approximation for the calculations of E_ox.

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Document Type: Article

Language: English

*Supplementary materials:*
		Supplementary_data_1.pdf	(347.4 Kb)

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 5 articles:

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