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Author(s):   Lee, J.E.; Choi, W.; Mhin, B.J.; Balasubramanian, K.
Title:   Theoretical study on the reaction of OH radicals with polychlorinated dibenzo-p-dioxins
Journal:   J. Phys. Chem. A
Volume:   108
Page(s):   607 - 614
Year:   2004
Reference type:   Journal article
Squib:   2004LEE/CHO607-614

Reaction:   ·OH + 1,4,6,9-Tetrachloro-p-dioxin → Products
Reaction order:   2
Temperature:   298 K
Rate expression:   no rate data available
Category:  Theory
Data type:   Ab initio
Comments:   No rate constants reported. Quantum chemical DFT study using B3LYP/6-31G(d,p) method investigating the reaction pathways, addition, substitution, etc. for the reaction of OH with Polychlorodibenzo-p-dioxins. Transition state energies and reaction energetics computed. Substitution channel (displacement of Cl) had barriers of 2-3 kcal/mol, while addition channels were barrierless.

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