화학공학소재연구정보센터
Chemical Physics Letters, Vol.419, No.1-3, 59-64, 2006
Quantum mechanical investigation of the reaction CHClBr+O(P-3)
The reaction of ground state oxygen atoms with the chlorobromomethyl radical is investigated using high levels of electronic molecular structure theory. The calculations indicate an association-elimination mechanism through the formation of the energy-rich intermediates CHClBrO* and CClBrOH*. The C-Br bond scission and the HBr elimination are the main dissociation pathways of the chlorobromomethoxy radical but Cl release is also shown to be competitive. The hydroxychlorobromomethyl intermediate, CClBrOH, IF exhibits a much higher stability than CHClBrO with the HBr elimination being the only channel leading to more stable products. (c) 2005 Elsevier B.V. All rights reserved.