Abstract：
:The dechlorination reaction pathways of 1,2,3,4,6,7,8,9-octachlorodibenzo-p-dioxin (OCDD) by the hydrogen atom are investigated by the density-functional theory B3PW91 method. The dechlorination reactions have large exothermicity and small activation energies. The activation energies (approximately 5 kcal/mol) of the sigma-complex formation due to the hydrogen addition are lower than those (approximately 9 kcal/mol) of the direct chlorine abstraction. It is suggested that the sigma-complex plays an important role in the reactions, although it has scarcely been shown in previous studies of the dechlorination of dioxins. The sigma-complex formation is favored at low temperatures and the chlorine abstraction is favored at high temperatures. Furthermore, it is found that the lateral positions have a marginal preference over the longitudinal positions. The dechlorination of OCDD by the hydrogen atom is thus not likely to result in a dominant formation of the laterally substituted toxic congeners.
journal_name
Chemospherejournal_title
Chemosphereauthors
Fueno H,Tanaka K,Sugawa Sdoi
10.1016/s0045-6535(02)00141-8subject
Has Abstractpub_date
2002-09-01 00:00:00pages
771-8issue
8eissn
0045-6535issn
1879-1298pii
S0045-6535(02)00141-8journal_volume
48pub_type
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