【标题】Predictionof Dechlorination Pathways of Diverse Chlorinated Aromatic PollutantsConducted by Dehalococcoides ethenogenes Strain 195.

【期刊】AsianJournal of Chemistry

【第一作者】邢宇

【摘要】Dechlorinationof chlorinated aromatic pollutants (CAPs) has become a major issue inrecent decades. This paper reported a theoretical indicator forproposing the reductive dechlorination pathways of polychlorinateddibenzo-p-dioxins (PCDDs), polychlorinated dibenzofurans (PCDFs),polychlorinated biphenyls (PCBs) and chlorobenzenes transformed byDehalococcoides ethenogenes strain 195. Quantum chemical calculationswere carried out at the HF/6-31G(d) level for all related chlorinatedaromatic pollutants and molecular total energy (E-T) of structuralypossible daughter products was adopted as the probe of thedechlorination reaction activity. E-T could indicate the maindechlorination daughter products of PCDD/Fs, PCBs and chlorobenzenesconducted by strain 195. The dechlorination reaction favoured theformation of daughter product having the lowest E-T. In addition, theenergy gap (Delta E-T) between a structurally possible daughterproduct and the possible daughter product having the lowest E-T couldbe used to estimate the existence of multiple daughter products: thesmaller the Delta E-T the more possible to form multiple daughterproducts.

【文章链接】http://apps.webofknowledge.com/full_record.do?product=UA&search_mode=GeneralSearch&qid=9&SID=8DnPUpk4IXSRBAqNTjV&page=1&doc=1