双乙酰丙酮和2,2′-联吡啶的双核钯(Ⅱ)配合物的量子化学研究  

Quantum Chemistry of Bis(β-Diketonato) Bridged and 2,2′-Bipyridine Chelating Ligand Complex

作　　者：梅光泉[1,2] 郭军[2] 罗琼[2] 黄可龙[2] 

机构地区：[1]宜春学院江西省高等学校应用化学与化学生物学重点实验室,江西宜春336000 [2]中南大学化学化工学院,湖南长沙410083

出　　处：《稀有金属》2009年第4期586-590,共5页Chinese Journal of Rare Metals

基　　金：江西省自然科学基金项目(2008GZH0063);江西省教育厅科技项目(GJJ09355)资助

摘　　要：采用B3LYP量子化学方法,对配合物[(bpy)Pd(H-2diacac)Pd(bpy)](PF6)2和二种配体的几何构型进行了优化。通过密度泛函理论(Density Functional Theory,DFT)方法,在LANL2DZ和6-31G*基组水平上,优化了其电子结构。结果表明,桥联配体与Pd(Ⅱ)的作用较螯合配体更强,电荷由桥联配体向Pd迁移的电荷比螯合配体的多。同时也证实了用量子化学方法优化含重金属原子的较大配合物体系的结构是方便可行的,而且DFT方法在此类计算中有更高的准确度。Geometry optimizations was carried out by B3LYP quantum chemical method and density func- tional theory （DUF） method to study the molecular structures of binuclear transition-metal complex [ （bpy） Pd （ H -2 diacac ） Pd （ bpy ） ] （ PF6 ） 2 and two ligands. A comparison of the X-ray experimental data and the calculated structure parameters demonstrated that the coordination effect of bridging ligand was big- ger than that of chelating one, and the bridging ligand also transported more charges to Pd than the chelating one. Furthermore, the most accurate geometry param- eters were calculated by the B3LYP/6-31G＊ level among the DFT methods.

关 键 词：双核双 β-二酮桥联配合物 量子化学方法 

分 类 号：O614.24[理学—无机化学]