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
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.