New insight to superoxide radical-mediated degradation of pentachlorophenate: Kinetic determination and theoretical calculations.

Lu BaiLei HeYifu FuChu ChuZongsu WeiRichard SpinneyDionysios D DionysiouYanjie LiangRuiyang Xiao

Published in: Chemical communications (Cambridge, England) (2022)

This study reported the reactivity and mechanisms of superoxide radical (O 2 ˙ - )-mediated transformation of pentachlorophenate. Our results indicated that O 2 ˙ - alone exhibits limited effects on its degradation, and bimolecular nucleophilic substitution is the dominant reaction pathway.

Keyphrases

hydrogen peroxide
density functional theory
molecular dynamics simulations
nitric oxide
solid phase extraction
molecularly imprinted
monte carlo