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The midpoint single-electron reduction potential of nitroaromatic compounds in aqueous medium at pH 7.0 (potential of ArNO 2 /ArNO 2·–  couple,  Em7 ) frequently determines their therapeutic and/or toxic properties. However, its estimation remains a complex problem. We propose a modified method of  Em7  estimation by quantum mechanical calculations, based on the use of the dielectric continuum model together with a certain number of H 2 O molecules at the vicinity of nitro group. The optimal number of H 2 O molecules corresponds to a minimal difference between the experimentally determined and calculated values of  Em7 , and/or the most negative value of calculated  Em7 . This enabled us to calculate the  Em7  values for a number of ArNO 2  ( n =  19) with the average deviation of 0.027 V from the experimentally determined ones. Apart from nitrobenzene derivatives, the application of this approach for the representatives of nitropyridines, nitrofurans, nitrothiophenes, and nitrothiazoles was demonstrated. In this case, nitroimidazole derivatives are an exception, evidently due to a strong proton accepting properties of  N 3 atom of their free radicals.

Modified quantum mechanical approach for the estimation of single-electron reduction potential of nitroaromatic compounds in aqueous medium