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On the Bonding Nature in the Crystalline Tri-Thorium Cluster: Core-Shell Syngenetic σ-Aromaticity
1Sichuan Engineering Research Center for Biomimetic Synthesis of Natural Drugs, School of Life Science and Engineering, Southwest Jiaotong University, Chengdu, 610031, China.
Abstract:
A unique thorium-thorium bond was observed in the crystalline tri-thorium cluster [{Th(η8 -C8 H8 )(μ3 -Cl)2 }3 {K(THF)2 }2 ]∞ , though the claim of σ-aromaticity for Th3 bond has been questioned. Herein, a new type of core-shell syngenetic bonding model is proposed to describe the stability of this tri-thorium cluster. The model involves a 3c-2e bond in the Th3 core and a multicentered (ThCl2 )3 charge-shift bond with 12 electrons scattering along the outer shell. To differentiate the strengths of the 3c-2e bond and the charge-shift bond, the block-localized wavefunction (BLW) method which falls into the ab initio valence bond (VB) theory is employed to construct a strictly core/shell localized state and its contributing covalent resonance structure for the Th3 core bond. By comparing with the σ-aromatic H3 + and nonaromatic Li3 + , the computed resonance energies and extra cyclic resonance energies confirm that this Th3 core bond is truly delocalized and σ-aromatic.
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