Density Functional Theory Study on Electrochemical Reduction of 2,4-Dinitrophenol~1

摘要

Electrochemical reduction of 2,4-dinitrophenol was investigated by cyclic voltammetry (CV), square-wave voltammetry (SWV) and in situ UV-vis spectroelectrochemistry. The reduction peaks for 2,4-dinitrophenol predicted using density functional theory (DFT) method (B3LYP) with 6-31++g(d) and 6-31++g(d,p) basis sets are consistent with the experimental values. The reduction mechanism of 2,4-dinitrophenol is discussed.