【标题】Dechlorinationpathways of diverse chlorinated aromatic pollutants conducted byDehalococcoides sp strain CBDB1

【期刊】Scienceof the Total Environment

【第一作者】卢桂宁

【摘要】Dechlorinationof chlorinated aromatic pollutants (CAPs) has become a major issue inrecent decades. This paper reported a theoretical indicator forpredicting the reductive dechlorination pathways of polychlorinateddibenzo-p-dioxins (PCDDs), chlorobenzenes and chlorophenolstransformed by Dehalococcoides sp. strain CBDB1. Density functionaltheory (DFT) calculations were carried out at the B3LYP/6-31G(d)level for all related CAPs and Mulliken atomic charges on chlorineatoms (Q(cl(n))) were adopted as the probe of the dechlorinationreaction activity. Q(cl(n)) can consistently indicate the maindechlorination daughter products of PCDDs, chlorobenzenes andchlorophenols conducted by strain CBDB1. The dechlorination reactionfavors elimination of the chlorine atoms having greater Q(cl(n))values. The chlorine atom with the greatest Q(cl(n)) value tendspreferentially to be eliminated, whereas the chlorine atom with thesmallest Q(cl(n)) value tends unlikely to be eliminated or does notreact at all. For a series of compounds having similar structure, themaximal Q(cl(n)) of each molecular can be used to predict thepossibility of its daughter product(s). In addition, the difference(Delta Q(cl(n))) between the maximal Q(cl(n)) and the next maximalQ(cl(n)) of the same molecule can be used to assess the possibilityof formation of multiple dechlorination products.

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