Studies on the reaction of OH radical with hexachlorobenzene

Authors
Wang, HF Li, ZL Zhu, KK Wang, YB Huang, MB Wen, ZY
Citation
Hf. Wang et al., Studies on the reaction of OH radical with hexachlorobenzene, CHEM J CH U, 22(1), 2001, pp. 127-129
Citations number
10
Categorie Soggetti
Chemistry
Journal title
CHEMICAL JOURNAL OF CHINESE UNIVERSITIES-CHINESE
ISSN journal
02510790 → ACNP
Volume
22
Issue
1
Year of publication
2001
Pages
127 - 129
Database
ISI
SICI code
0251-0790(200101)22:1<127:SOTROO>2.0.ZU;2-D
Abstract
DFT and AM1 methods were used to study the reaction of OH radical with hexa chlorobenzene (HCB), The optimized structures of the reactants, the product s and the transition states were found. A reasonable reaction path was dete rmined through IRC calculations, The activation energy obtained is in good agreement to the experimental value.