Theoretical study on the radical anions and reductive dechlorination of selected polychlorinated dibenzo-p-dioxins

Chemosphere

Volumn 91, Issue 6, 2013, Pages 765-770

  Luo, Jin ^a   Hu, Jiwei ^a   Zhuang, Yuan ^b   Wei, Xionghui ^c   Huang, Xianfei ^a  

^a GUIZHOU NORMAL UNIVERSITY   (China)

^b Stanford University   (United States)

^c PEKING UNIVERSITY   (China)

Author keywords

Dechlorination pathway; Density functional theory; Polychlorinated dibenzo p dioxins; Radical anions; Simulation

Indexed keywords

DECHLORINATION; FREE RADICAL REACTIONS; ORGANIC POLLUTANTS; RATE CONSTANTS; REMEDIATION;

ADIABATIC ELECTRON AFFINITY; DECHLORINATION PATHWAY; FRONTIER ORBITAL ENERGIES; POLYCHLORINATED DIBENZO- P - DIOXINS; RADICAL ANIONS; REDUCTIVE DECHLORINATION; REMEDIATION TECHNOLOGIES; SIMULATION;

DENSITY FUNCTIONAL THEORY;

POLYCHLORINATED DIBENZODIOXIN;

ANION; DECHLORINATION; ELECTRON; NUMERICAL MODEL; PCDD; POLLUTION EFFECT; PREDICTION; RADICAL; THEORETICAL STUDY;

ARTICLE; BINDING AFFINITY; CALCULATION; CHEMICAL ANALYSIS; CHEMICAL REACTION; CHEMICAL STRUCTURE; DECHLORINATION; DENSITY FUNCTIONAL THEORY; GEOMETRY; SIMULATION;

EID: 84875683970     PISSN: 00456535     EISSN: 18791298     Source Type: Journal    
DOI: 10.1016/j.chemosphere.2013.02.015     Document Type: Article

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