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

Vladimir Borisovich Krapivin 1, 2
Vladimir Borisovich Krapivin
, 
Andrei Semenovich Mendkovich 3
Andrei Semenovich Mendkovich
, 
Vasily Dmitrievich Sen' 1
Vasily Dmitrievich Sen'
, 
Viktor Borisovich Luzhkov 1, 2
Viktor Borisovich Luzhkov
10.1016/j.mencom.2019.01.026
Published 2018-12-28
Communication , Volume 29, Issue 1, 77-79
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Krapivin V. B. et al. Quantum chemical calculations of hydration electrostatics and electrochemical oxidation potential of cyclic nitroxide radicals // Mendeleev Communications. 2018. Vol. 29. No. 1. pp. 77-79.
GOST all authors (up to 50) Copy
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. 2018. Vol. 29. No. 1. pp. 77-79.
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TY - JOUR
DO - 10.1016/j.mencom.2019.01.026
UR - https://mendcomm.colab.ws/publications/10.1016/j.mencom.2019.01.026
TI - Quantum chemical calculations of hydration electrostatics and electrochemical oxidation potential of cyclic nitroxide radicals
T2 - Mendeleev Communications
AU - Krapivin, Vladimir Borisovich
AU - Mendkovich, Andrei Semenovich
AU - Sen', Vasily Dmitrievich
AU - Luzhkov, Viktor Borisovich
PY - 2018
DA - 2018/12/28
PB - Mendeleev Communications
SP - 77-79
IS - 1
VL - 29
ER -
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@article{2018_Krapivin,
author = {Vladimir Borisovich Krapivin and Andrei Semenovich Mendkovich and Vasily Dmitrievich Sen' and Viktor Borisovich Luzhkov},
title = {Quantum chemical calculations of hydration electrostatics and electrochemical oxidation potential of cyclic nitroxide radicals},
journal = {Mendeleev Communications},
year = {2018},
volume = {29},
publisher = {Mendeleev Communications},
month = {Dec},
url = {https://mendcomm.colab.ws/publications/10.1016/j.mencom.2019.01.026},
number = {1},
pages = {77--79},
doi = {10.1016/j.mencom.2019.01.026}
}
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Krapivin, Vladimir Borisovich, et al. “Quantum chemical calculations of hydration electrostatics and electrochemical oxidation potential of cyclic nitroxide radicals.” Mendeleev Communications, vol. 29, no. 1, Dec. 2018, pp. 77-79. https://mendcomm.colab.ws/publications/10.1016/j.mencom.2019.01.026.

Abstract

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

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