引用本文:
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.
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.
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.
Is There any Hexazirconium Cluster in the Compounds [HP(t-Bu)2Ph2]3[Zr2Cl2H5] and Zr6Cl14(PPr3)4H4?
摘要:
The [Zr6(μ2-Cl)12Cl6H4]3- ion with C4v 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.
English
Is There any Hexazirconium Cluster in the Compounds [HP(t-Bu)2Ph2]3[Zr2Cl2H5] and Zr6Cl14(PPr3)4H4?
Abstract:
The [Zr6(μ2-Cl)12Cl6H4]3- ion with C4v 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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