Factors controlling regioselectivity in the reduction of polynitroaromatics in aqueous solution

SE Barrows, CJ Cramer, DG Truhlar…

文献索引：Barrows, Susan E.; Cramer, Christopher J.; Truhlar, Donald G.; Elovitz, Michael S.; Weber, Eric J. Environmental Science and Technology, 1996 , vol. 30, # 10 p. 3028 - 3038

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被引用次数: 78

摘要

Regioselectivities in the bisulfide reduction of 10 polynitroaromatics (PNAs) to monoamine products have been determined; four of these compounds have also been reduced by anoxic sediments in heterogeneous aqueous solution, and the same regioselectivities are observed. Analyses of Austin Model 1-Solvation Model 2 electrostatic potential surfaces for the radical anions of these polynitroaromatic compounds provides a reliable method of ...