Computational Chemistry Study on Photolysis Pathway of Polychlorinated Biphenyls Dissolved in Surfactant Solutions
The direct photolysis of polychlorinated biphenyls (PCBs) was investigated in an anionic surfactant solution under ultraviolet irradiation. Based on the photoreaction experiments, the photodechlorination mechanism via excited singlet state was theoretically studied by molecular orbital (MO) calculations. The molecular geometry of the tested PCB congener optimized by the PM6 MO calculations, then the photolysis index |¤Mij for the individual bond was calculated to examine the photo-induced bond cleavage on the basis of CNDO/S MO calculations. The calculation results demonstrated that photodechlorination of the tested PCB congener with preferential removal of ortho chlorine should be the predominant pathway. This conclusion agreed well with the previous researches and our photolysis experiments.
pofychlorinated biphenyls surfactant photolysis PM6 CNDO/S MO calculations
Zhenghua Wang Bozhi Ren Renjian Deng
Hunan College Key Laboratory of the Construction Process, Quality and Safety of Civil Engineering Hunan University of Science and Technology Xiangtan, China
国际会议
昆明、丽江
英文
178-181
2011-04-15（万方平台首次上网日期，不代表论文的发表时间）