| 钌(Ⅱ)的氮杂环配体配合物的CNDO/2理论研究 |
| CNDO/2 STUDY OF RUTHENIUM(Ⅱ) COMPLEXES OF HETROCYCLE LIGANDS |
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| 摘要: 本文运用CNDO/2方法经SCF计算获得了钌(Ⅱ)配合物Ru(L)32+(其中L=bpy, bpm和bpz)，分别是2，2′-联吡啶，2，2′- 联嘧啶，2，2′- 联吡嗪)和Ru(bpy)2(bqdi)2+(其中bqdi是邻二亚胺苯醌)的电子结构参数，并且从电子微观结构层次研究了它们的结构—性能关系。计算结果与实验事实相吻合。 |
| 关键词: 钌(Ⅱ)配合物 CNDO/2计算 电子结构 |
| 基金项目: |
| Abstract: Electronic structure parameters of Ruthenium(Ⅱ) complexs of nitrogen heterocycle ligands, Ru(bpy)2+3(bpy=2,2′-bipyridine), Ru(bpm)2+3(bpm=2,2′-bipyrimidine), Ru(bpz)2+3(bpz=2,2′-bipyrazine), and Ru(bpy)2(bqdi)2+(bqdi=o-benzoquinone diimine),were obtained by CNDO/2 SCF-MO calculation. On the basis of electronic microstructures, their property-structural correlations were studied. Theoretical calculations are consistent with experimental facts. |
| Keywords: ruthenium(Ⅱ)complex CNDO/2 calculation electronic structure |
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| 愈马宏,靳松,陆路德,杨绪杰,汪信.钌(Ⅱ)的氮杂环配体配合物的CNDO/2理论研究[J].无机化学学报,1997,13(3):276-279. |
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