This article is cited 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<sup>ab

a</sup> 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

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.

Language: English

DOI: 10.1016/j.mencom.2019.01.026

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