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

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。

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.