Citation: Wen LI, ChunHua HU, Pei Ju ZHENG. Is There any Hexazirconium Cluster in the Compounds [HP(t-Bu)₂Ph₂]3[Zr₂Cl₂H₅] and Zr₆Cl₁₄(PPr₃)₄H₄?[J]. Chinese Chemical Letters, ;1997, 8(9): 829-830. shu

Is There any Hexazirconium Cluster in the Compounds [HP(t-Bu)₂Ph₂]3[Zr₂Cl₂H₅] and Zr₆Cl₁₄(PPr₃)₄H₄?

Research Center of Analysis and Measurement, Fudan University, Shanghai 200433

Received Date: 17 March 1997

The [Zr₆(μ₂-Cl)₁₂Cl₆H₄]^3- ion with C_4v symmetry in the title compounds has been calculated by DV-Xα program.The calculated results show that there is almost no available covalence bonding between zirconium atoms and significant Zr 4d AO compositions in the MOs.but there are much stronger Zr-Cl(bridging) bonding.All analysis results suggest that these compounds would be the cluster with Zr₆Cl₁₂cage linked by Zr-Cl bridging bonding plus six Cl terminal ligands rather than the hexazirconium cluster in view of the chemical bonding.
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