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Author(s):   Drougas, E.; Kosmas, A.M.
Title:   Quantum mechanical investigation of the reaction CHClBr+O
Journal:   Chem. Phys. Lett.
Volume:   419
Page(s):   59 - 64
Year:   2006
Reference type:   Journal article
Squib:   2006DRO/KOS59-64

Reaction:   CHBrClO(.) → HC(O)Br + ·Cl
Reaction order:   1
Rate expression:   no rate data available
Category:  Theory
Data type:   Ab initio
Comments:   No rate expressions reported. Energetics of pathways only.

Used ab initio method CCSD(T)/6-311+G(d,p) to explore reaction pathways for CHBrCl + O. Combination is barrierless to form halomethoxy species. Beta scission eliminations of Br and Cl atoms are possible, as are 1,1-elimination of HBr and HCl. Halomethoxy can also isomerize to hydroxymethyl species, which than can do 1,2-eliminations of HBr and HCl. See paper for details of energetics. CHBrCl + O -> CHBrClO
CHBrClO -> CHClO + Br
CHBrClO -> CHBrO + Cl
CHBrClO -> CClO + HBr
CHBrClO -> CBrO + HCl

CHBrClO -> CBrCl(OH)
CBrCl(OH) -> CClO + HBr
CBrCl(OH) -> CBrO + HCl

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