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

• Published in: Journal of Computer Chemistry, Japan Vol. 12; no. 3; pp. 157 - 161
• Main Authors: SAKIYAMA, Hiroshi, MIYAZATO, Syoji, TAKARA, Satoshi, ASATO, Eiji
• Format: Journal Article
• Language: English
• Published: Tokyo Society of Computer Chemistry, Japan 2013; Japan Science and Technology Agency
• Subjects: Benzoquinonate; DFT computation; Dinuclear zinc (II) complex; Electronic spectra; Rhodizonate

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) [H2THBQ2–: 2,3,5,6-tetrahydroxy-1,4-benzoquinonate, TPA: tris (2-pyridylmethyl) amine, RHOD2–: rhodizonate] using the methods of density functional theory (D...