Electronic Spectral Simulation for Dinuclear Zinc (II) Complexes Bridged by a 2,3,5,6-Tetrahydroxy-1,4-benzoquinonate Ion and by a Rhodizonate Ion

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The electronic spectra of dinuclear zinc (II) complexes were simulated for [Zn₂(μ-H₂THBQ)(TPA)₂](ClO₄)₂ (1) and [Zn₂(μ-RHOD)(TPA)₂](ClO₄)₂ (2) [H₂THBQ^2–: 2,3,5,6-tetrahydroxy-1,4-benzoquinonate, TPA: tris (2-pyridylmethyl) amine, RHOD^2–: rhodizonate] using the methods of density functional theory (DFT). A band at 361 nm for 1 was assigned to a (2^nd HOMO)-LUMO transition, which originates from a bridging benzoquinonate moiety; a band at 502 nm and a band at 449 nm for 2 were assigned to a HOMO-LUMO transition and a HOMO-(2^nd LUMO) transition, respectively, and both are originated from a bridging rhodizonate moiety.