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

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...

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Bibliographic Details
Published inJournal of Computer Chemistry, Japan Vol. 12; no. 3; pp. 157 - 161
Main Authors SAKIYAMA, Hiroshi, MIYAZATO, Syoji, TAKARA, Satoshi, ASATO, Eiji
Format Journal Article
LanguageEnglish
Published Tokyo Society of Computer Chemistry, Japan 2013
Japan Science and Technology Agency
Subjects
Benzoquinonate
DFT computation
Dinuclear zinc (II) complex
Electronic spectra
Rhodizonate
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Summary: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 (DFT). A band at 361 nm for 1 was assigned to a (2nd 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-(2nd LUMO) transition, respectively, and both are originated from a bridging rhodizonate moiety.
ISSN:1347-1767
1347-3824
DOI:10.2477/jccj.2013-0001