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dc.contributor.authorWANG, YGzh_CN
dc.contributor.author王银桂zh_CN
dc.contributor.authorWANG, Jzh_CN
dc.contributor.authorLI, Jzh_CN
dc.date.accessioned2013-12-12T02:08:29Z
dc.date.available2013-12-12T02:08:29Z
dc.date.issued1991-12-06zh_CN
dc.identifier.citationJournal of Molecular Structure-Theochem, 1991,83165-171zh_CN
dc.identifier.issn0166-1280zh_CN
dc.identifier.otherISI:A1991GX61900014zh_CN
dc.identifier.urihttps://dspace.xmu.edu.cn/handle/2288/60537
dc.description.abstractThe 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.zh_CN
dc.language.isoen_USzh_CN
dc.subjectTRINUCLEAR MOLYBDENUMzh_CN
dc.titleELECTRONIC-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 SYNTHESISzh_CN
dc.typeArticlezh_CN


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