Mf. Ge et al., AB-INITIO SCF CALCULATIONS OF TI8C12(H2O)(8) AND TI8C12(C2H4)(4) - ANINVESTIGATION ON REACTIONS OF TITANIUM-CARBON CLUSTER, Chemical physics letters, 282(1), 1998, pp. 54-58
The reactions of Ti8C12 with H2O and C2H4 to form Ti8C12(H2O)(8) and T
i8C12(C2H4)(4) were studied by using ab initio method. It was discover
ed that the ligand field could induce the rearrangement of Ti8C12. Our
calculated results suggested in Ti8C12(H2O)(8), electron transfer fro
m H2O to Ti8C12 while in Ti8C12(C2H4)(4), from Ti8C12 to C2H4 and the
energy decrease and stability increase in the formation of Ti8C12(H2O)
(8) from Ti8C12(D-2h), while the case is opposite in formation of Ti8C
12(C2H4)(4). (C) 1998 Elsevier Science B.V.