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A DFT investigation on half‐sandwich‐type C3v B3O3X3V, full‐sandwich‐type D3d [B3O3X3]2V, and triple‐decker complexes [B3O3X3]3V2 (X = H, BO) containing B3O3H3 or B3O3(BO)3 ligands were performed. Both B3O3H3 and B3O3(BO)3 units serve as robust inorganic ligands in B3O3X3V, [B3O3X3]2V, and [B3O3X3]3V2 complex series. Effective d–π coordination interactions between the partially filled 3d orbitals...
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