The theoretical study of the gas phase decomposition of fluorochloromethanol and its isomers

Authors
Wang, SK Hou, H Zhang, QZ Kong, CY Wang, BS Gu, YS
Citation
Sk. Wang et al., The theoretical study of the gas phase decomposition of fluorochloromethanol and its isomers, ACT CHIM S, 59(4), 2001, pp. 502-507
Citations number
11
Categorie Soggetti
Chemistry
Journal title
ACTA CHIMICA SINICA
ISSN journal
05677351 → ACNP
Volume
59
Issue
4
Year of publication
2001
Pages
502 - 507
Database
ISI
SICI code
0567-7351(2001)59:4<502:TTSOTG>2.0.ZU;2-K
Abstract
A series of key stationary points of potential energy surface (PES) for the CH2ClFO system has been calculated at G3(MP2) level. The calculations reve al three intermediaries, fourteen transition states and twenty product chan nels. With the stationary points, gas phase decomposition mechanism of CHCl FOH is discussed. The four - center 1,2 - HX (X = F, Cl) elimination mechan ism is dominant reaction channel for CHClFOH. But OCl and OF bond scissions might be competitive in the case of its two isomers.