ELECTRONIC-STRUCTURES OF M3(MU-3-X)(MU-2-S2)3 4+ (M = MO, TI) CLUSTER COMPOUNDS AND THE EFFECTS OF THE MU-3-X CAP TO THE SELF-ASSEMBLY IN CLUSTER SYNTHESIS
- 海洋环境－已发表论文 
The electronic structures and bonding in one class of trinuclear transition-metal cluster compounds having the cores [Ti3(mu-3-O) (mu-2-S2)3]4+ (1), [Mo3(mu-3-S2)3]4+ (2) and [Mo3S4]4+ (3) are discussed in terms of the results of molecular orbital (MO) calculations using the CNDO/2-LMO method. There are certain strong bonding interactions between the metal atoms in clusters 2 and 3, but no significant metal-metal bonding is found in cluster 1. The existence of one four-centred bond consisting of three skeletal Mo atoms and the mu-3 cap in cluster 2 is of particular importance for shedding light on the nature of the self-assembly syntheses. From the analysis of the localized MO (LMO) we conclude that the mu-3 - O cap and the mu-3 - S cap have an important effect on the self-assembly of the trinuclear clusters.