双乙酰丙酮和1,10-菲咯啉的双核钯(Ⅱ)配合物的量子化学研究  

The quantum chemistry studies on di-palladium (Ⅱ) complex with bis (β-diketonato) bridged ligand and 1,10-phenanthroline chelating ligand

作　　者：梅光泉[1,2] 郭军[2] 罗琼[2] 周建良[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,长沙410083

出　　处：《华中师范大学学报（自然科学版）》2009年第2期259-262,277,共5页Journal of Central China Normal University：Natural Sciences

基　　金：江西省自然科学基金项目(2008GZH0063);江西省教育厅科技项目(GJJ07429;GJJ09355)

摘　　要：采用B3LYP及密度泛函理论(Density Functional Theory,DFT)方法,在LANL2DZ和6-31G*基组水平上,对配合物[(phen)Pd(H_(-2)diacac)Pd(phen)](PF_6)_2和二种配体的结构进行了优化。并将采用不同方法和基组的优化结果与X射线衍射实验数据对照。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,为日后进一步深入开展含有过渡金属原子的双金属配合物的理论研究提供了可靠的计算依据。The geometric configurations of binuclear palladium（Ⅱ） complex [（phen）Pd （H_2 diacac） Pd （phen） ] （ PF6 ） 2 and two ligands have optimized by B3LYP quantum chemical method. The electronic structures have been performed by density functional theory at LANL2DZ/6-31G＊level. It is indicated from the calculation that the coordination effect of bridging ligand is bigger than that of chelating one, and the bridging ligands also translate more charge to Pd than the chelating one. Furthermore, the most accurate geometry parameters are calculated by the B3LYP/6-31G＊ level among the DFT methods. The result provided a theoretical guidance on detailed study on the binuclear bis（β diketonato）-bridged complex containing transition metal atoms, which could be useful in the further study of the homobimetallic bis（β-diketonato）-bridged complexes.

关 键 词：桥联二乙酰丙酮 双核钯配合物 量子化学方法 

分 类 号：O614.8[理学—无机化学]