Theoretical study on redox potentials of organic radicals in different solvents |
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Authors: | Huajing Wang Chaojing Yu |
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Institution: | (1) Tianjin EconomicTechnological Development Area Polytechinc, Tianjin, 300457, China |
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Abstract: | The BMK density functional theory method has been used to examine the redox potentials of organic radicals in different solvents
(DMF, N,N-dimethylformamide; DMSO, dimethyl sulfoxide; MeCN, acetonitrile). The polarizable continuum solvation model (PCM) was used
to describe the solvation-free energies. The one-electron electrochemical standard potentials (E
0) of ca. 100 organic radicals in three solvents were calculated using a single, unified theoretical method whose reliability
has been tested against almost all the available experimental data. It was found that the mean absolute deviation (MAD) between
the theory and experiment was about 0.08 V. With the newly developed theoretical method in hand, more redox potentials of
organic radicals in these three solvents were predicted by this single, unified method. The results showed that the redox
potentials of organic radicals in different organic solvents including DMF and DMSO had good correlations with their redox
potentials in MeCN. |
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Keywords: | |
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