Kinetics Database Resources
Title: Quantum mechanical investigation of the reaction CHClBr+O
Journal: Chem. Phys. Lett.
Page(s): 59 - 64
Reference type: Journal article
CHBrClO(.) → HC(O)Br + ·Cl
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 -> CBrCl(OH)
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