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 ther is almost no available covalence bonding between zirconium ato...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 ther 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 Zr6Cl12 cage linked by Zr-Cl bridging bonding plus six Cl teminal ligands rather than the hexazirconium cluster in view of the chemical bonding.展开更多
文摘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 ther 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 Zr6Cl12 cage linked by Zr-Cl bridging bonding plus six Cl teminal ligands rather than the hexazirconium cluster in view of the chemical bonding.
