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

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

Journal

Mendeleev Communications
ISSN: 1364-551X , E-ISSN: 0959-9436

Output data

Year: 2019, Volume: 29, Number: 1, Pages: 77-79 Pages count : 3 DOI: 10.1016/j.mencom.2019.01.026

Authors

Krapivin Vladimir B. ^1,2 , Mendkovich Andrey S. ³ , Sen Vasily D. ¹ , Luzhkov Victor B. ^1,2

Affiliations

1	Institute of Problems of Chemical Physics, Russian Academy of Sciences, 142432 Chernogolovka, Moscow Region, Russian Federation
2	M. V. Lomonosov Moscow State University, 119991 Moscow, Russian Federation
3	N. D. Zelinsky Institute of Organic Chemistry, Russian Academy of Sciences, 119991 Moscow, Russian Federation

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 10 mV. The electrostatic model was demonstrated as a useful approximation for the calculations of Eox.

Krapivin V.B. , Mendkovich A.S. , Sen V.D. , Luzhkov V.B.
Quantum chemical calculations of hydration electrostatics and electrochemical oxidation potential of cyclic nitroxide radicals
Mendeleev Communications. 2019. V.29. N1. P.77-79. DOI: 10.1016/j.mencom.2019.01.026 WOS Scopus OpenAlex

Web of science:	WOS:000460711400026
Scopus:	2-s2.0-85061554897
OpenAlex:	W2914198827

DB	Citing
OpenAlex	5
Scopus	5
Web of science	5