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离域混合价态三角Cu37+物种的首次结构表征：CuII3(μ3 - O)吡唑盐的化学和电化学氧化及氧化产物的电子结构

First structural characterization of a delocalized, mixed-valent, triangular Cu37+ species: chemical and electrochemical oxidation of a CuII3(mu3-O) pyrazolate and electronic structure of the oxidation product.

作者信息

Mezei Gellert, McGrady John E, Raptis Raphael G

机构信息

Department of Chemistry, University of Puerto Rico, San Juan, Puerto Rico 00931-3346.

出版信息

Inorg Chem. 2005 Oct 17;44(21):7271-3. doi: 10.1021/ic050729e.

DOI:10.1021/ic050729e
PMID:16212340
Abstract

The chemical or electrochemical one-electron oxidation of the all-CuII complex [Cu3(mu3-O)(mu-pz)3X3]2- leads to its formally CuII2CuIII analogue (pz = pyrazolato anion; X = Cl- and PhCOO-). The X-ray single-crystal structure and density functional theory analysis of the latter agree in revealing the delocalized nature of its mixed-valent Cu3(7+) core.

摘要

全铜（II）配合物[Cu3(μ3 - O)(μ - pz)3X3]2-的化学或电化学单电子氧化反应会生成其形式上的CuII2CuIII类似物（pz = 吡唑阴离子；X = Cl-和PhCOO-）。后者的X射线单晶结构和密度泛函理论分析均表明其混合价态Cu3(7+)核心具有离域性质。

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