This article is cited in 7 papers

Communications

Computational electrochemistry of diarylnitroxides

O. A. Levitskiy, T. V. Magdesieva

Department of Chemistry, M.V. Lomonosov Moscow State University, Moscow, Russian Federation

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.

Language: English

DOI: 10.1016/j.mencom.2018.03.026

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