Theoretical study of the unimolecular decomposition mechanism of chloromethanol

Authors
Wang, SK Zhang, QZ Hou, H Wang, B Liu, FX Gu, YS
Citation
Sk. Wang et al., Theoretical study of the unimolecular decomposition mechanism of chloromethanol, CHIN J CHEM, 19(8), 2001, pp. 729-732
Citations number
9
Categorie Soggetti
Chemistry
Journal title
CHINESE JOURNAL OF CHEMISTRY
ISSN journal
1001604X → ACNP
Volume
19
Issue
8
Year of publication
2001
Pages
729 - 732
Database
ISI
SICI code
1001-604X(200108)19:8<729:TSOTUD>2.0.ZU;2-4
Abstract
The decomposition pathways of chloromethanol have been studied by ab ii cal culation. Equilibriums and transition states have been optimized at the UMP 2(full)/6-31G(d) level. The single point energies have been obtained at hig her level of G3(MP2). Four transition states and eight reaction pathways ha ve been revealed and the most favorable reaction to decomposition pathway i s the 1, 2-HCl elimination, which is consistent with the former scientist's conclusion.