THEORETICAL-STUDY ON THE CHEMICAL-REACTIO N OF METCARS .1. AB-INITIO STUDY OF TI8C12(-]TI8C12(+)-I+CH3.()+CH3I)

Authors
GE MF FENG JK TIAN WQ LI ZR HUANG XR SUN CC
Citation
Mf. Ge et al., THEORETICAL-STUDY ON THE CHEMICAL-REACTIO N OF METCARS .1. AB-INITIO STUDY OF TI8C12(-]TI8C12(+)-I+CH3.()+CH3I), Gaodeng xuexiao huaxue xuebao, 18(11), 1997, pp. 1851-1853
Citations number
9
Journal title
Gaodeng xuexiao huaxue xuebao → ACNP
ISSN journal
02510790
Volume
18
Issue
11
Year of publication
1997
Pages
1851 - 1853
Database
ISI
SICI code
0251-0790(1997)18:11<1851:TOTCNO>2.0.ZU;2-O
Abstract
The reaction of Ti8C12;(+) + CH3I --> Ti8C12;(+) - I + CH3. was studie d by using quantum-chemical ab initio method. A reasonable explanation was given to the experimental observations that the dominant reaction channel for Ti8C12;(+) reacting with halogen-containing molecules is that one halogen atom was abstracted.