The mechanism for enhanced oxidation degradation of dioxin-like PCBs (PCB-77) in the atmosphere by the solvation effect

The mechanism for enhanced oxidation degradation of dioxin-like PCBs (PCB-77) in the atmosphere by the solvation effect

Abstract The reaction pathways of PCB-77 in the atmosphere with ·OH, O2, NO x , and 1O2 were inferred based on density functional theory calculations with the 6-31G* basis set. The structures the reactants, transition states, intermediates, and products were optimized. The energy barriers and reacti...

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Bibliographic Details
Main Authors: Mei-Ling Xin, Jia-Wen Yang, Yu Li
Format: Article
Language:English
Published: BMC 2017-07-01
Series:Chemistry Central Journal
Subjects:
PCB-77
Density functional theory
Atmospheric oxidant
Degradation pathway
Solvation effect
Online Access:http://link.springer.com/article/10.1186/s13065-017-0291-3

Internet

http://link.springer.com/article/10.1186/s13065-017-0291-3

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