THEORETICAL-STUDY ON THE CHEMICAL-REACTIONS OF MET-CARS - II - AB-INITIO STUDIES OF THE REACTIONS OF TI8C12 WITH H2O,C2H4 TO FORM TI8C12(H2O)(8) AND TI8C12(C2H4)(4)
Jk. Feng et al., THEORETICAL-STUDY ON THE CHEMICAL-REACTIONS OF MET-CARS - II - AB-INITIO STUDIES OF THE REACTIONS OF TI8C12 WITH H2O,C2H4 TO FORM TI8C12(H2O)(8) AND TI8C12(C2H4)(4), Huaxue xuebao, 56(7), 1998, pp. 631-635
The reactions of Ti8C12 With to form Ti8C12(H2O)(8) and Ti8C12(C2H4)(4
) were studied by using quantum chemical ab initio method. Our calcula
tion results suggest that in Ti8C12(H2O)(8), electron transfers from H
2O to Ti8C12, while in Ti8C12(C2H4), from Ti8C12 to C2H4. It was found
that the energy decreased and stability increased in the formation of
Ti8C12 (H2O)s from Ti8C12, while the energy increased and stability d
ecreased in that of Ti8C12(C2H4)(4) from Ti8C12.