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双铜簇合物的EPR谱、磁性与电子结构研究
引用本文:孙琼丽,丛爱真,黄新,余秀芬,黄种乐.双铜簇合物的EPR谱、磁性与电子结构研究[J].波谱学杂志,1988,5(3):207-213.
作者姓名:孙琼丽  丛爱真  黄新  余秀芬  黄种乐
作者单位:1. 中科院福建物质结构研究所;2. 福州大学化学系
摘    要:本文报导了77K及室温下新合成的双铜簇合物(DMF)2]·4DMF的EPR及磁性测定结果。所得到的三套EPR谱与磁矩以及Scc-EHMO量化计算结果综合分析,确认两套谱归属于铜离子上的未配对电子,另一套归属于簇合物三重态电子。固态时顺磁性主要是三重态的贡献,溶液时主要来自铜离子。 该簇合物的电子结构特点:双铜之间有微弱作用。双铜与桥基、端基成键后的剩余价态很少,铜离子上的电子自旋浓度约为单铜化合物的3%,因此铜离子的两套EPR谱强度相当弱。分子轨道前沿的能级接近简并,轨道上的电子形成热激发三重态,造成一套三重态EPR谱。因此,可认为该化合物是一种新型自身磁稀释的三重态双铜簇合物。

关 键 词:三重态  磁交换相互作用参数  剩余价态  电子自旋浓度  自身磁稀释  有效电子自旋  有效磁矩  平均价态  
收稿时间:1987-05-20

EPR SPECTRA,MAGNETIC PROPERTIES AND ELECTRONIC STRUCTURE OF A BINUCLEAR COPPER(Ⅱ) COMPLEX
Sun Qiongli Cong Aizhen Huang Xin.EPR SPECTRA,MAGNETIC PROPERTIES AND ELECTRONIC STRUCTURE OF A BINUCLEAR COPPER(Ⅱ) COMPLEX[J].Chinese Journal of Magnetic Resonance,1988,5(3):207-213.
Authors:Sun Qiongli Cong Aizhen Huang Xin
Institution:1. Fujian Institute of Research on the Strurctue of Matter, Academia Sinica;2. Depariwent of Chemistry, Fuzhou University
Abstract:The EPR spectra and magnetic properties of a new binucleacr copper (Ⅱ)complex (DMF)2]·4DMF are given. Threegroups of lines were observed at 77K and room temperature. Taking account of the magnetic moment and result drived from SCC-EHMO calculation of quantum chemistry, two groups of lines in the EPR spectrum were assigned to the binuc-lear copper (Ⅱ) ions, and the other one was assigned to the triplet state. At room temperature, paramagnetic properties of the compound in solid state are mainly from unpaired electron of tfe triplet state,and at frozen temperature they in solution state depend on the binuclear copper (Ⅱ) ions. The complex has the following characteristics in electronic structure:rather weak interaction between the two copper (Ⅱ); less residual valence on the two copper (Ⅱ) which are bonded to bridging ligands and terminal ligands. The electronic spin concentration on the binuclear copper (Ⅱ) ions of the complex is~3-4% of that on the mononuclear copper (Ⅱ) compounds, so that the intensities of the two groups of lines drived from the copper (Ⅱ) are rather weak.The levels in the front of molecular orbital are nearly degenerated and electrons become triplet state excited by heat. Thus, a group of lines of triplet state was produced. Therefore, we come to the conclusion that the compound is a new type of binuclear copper (Ⅱ) cluster of triplet state with self-"magnetic dilution".
Keywords:Triplet  Magnetic exchange interaction parameter  Residual valence state  Electronic spin concentration  Self- "magntic dilution"  Effect electtonic spin  Effect magnetic moment  Averaged valence state  
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