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Updated: Apr 30, 2026

Construction and Systematical Symmetric Studies of a Series of Supramolecular Clusters with Binary or Ternary Ammonium Triphenylacetates
Published on: February 15, 2016
Dual σ-Antiaromaticity and π-Aromaticity in Planar In3O- Cluster: Electronic Origin and Charge-Driven Structural
1College of Chemistry and Chemical Engineering, Heze University, Heze, Shandong Province 274015, China.
None:
Metal oxide clusters elucidate the fundamental bonding principles underlying bulk material functionality. Herein, we combine anion photoelectron spectroscopy (PES) and high-level ab initio calculations to investigate In3O-/In3O clusters, filling a critical gap in Group 13 polynuclear oxide cluster chemistry. The In3O- global minimum adopts a C2v-symmetric planar triangular structure, exhibiting unique dual σ-antiaromaticity and π-aromaticity. This aromaticity, distinct from simple multicenter delocalization, is jointly confirmed by AdNDP (three delocalized multicenter bonds with near-ideal occupation numbers 1.98-2.00 e), NICS, and AICD diatropic ring current analysis, endowing In3O- a closed-shell singlet ground state and high stability. Electron detachment induces selective structural changes (In-In elongation 3.12→3.28 Å, In-O contraction ∼0.015 Å) with moderate aromaticity modulation. This work demonstrates charge state as an effective modulator of bonding and aromaticity in In-based clusters, providing fundamental insights for designing tunable Group 13 oxide nanomaterials.
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