稀土中性苯配合物的化学键及其配位活化  

BONDING AND COORDINATING ACTIVATION OF NEUTRAL η~6-BENZENE COMPLEX OF RARE EARTH

作　　者：李振祥[1] 沈琪[1] 林永华[1] 孟庆波[1] 

机构地区：[1]中国科学院长春应用化学研究所稀土化学与物理开放实验室,长春130022

出　　处：《物理化学学报》1992年第2期171-174,共4页Acta Physico-Chimica Sinica

基　　金：国家自然科学基金

摘　　要：用INDO方法研究了稀土中性η~0-苯配合物的电子结构及其化学键的配位活化。计算结果表明,NdCl_3和AlCl_3通过Cl桥键联的配位作用降低了钕离子的Lewis酸性和Nd-Cl之间的电荷差及其键的极性,导致NdCl_3在苯中溶解度的增大,从而有利于苯分子跟钕离子的配位反应。苯跟钕离子的配位降低了其C-C和C-H键的强度,使苯环上的烷基化反应易于进行。The electronic structure and coordinating activation of chemical bonds of η~6-benzene complex of neodymium have been studied by INDO method. The resultsshow that the coordination of NdCl_3 to AlCl_3 through six μ_2-Cl may decrease theLewis acidity of the Nd ion, the charge difference on Nd and Cl, and polarity ofNd-Cl bonds, which leads to the increasing of the solubility of NdCl_3 in benzeneand the stability of the η~6-benzene complex of neodymium. The coordination of benzene molecule to neodymium ion decreases the strengthof C-C and C-H bonds in benzene and enhances the alkylation affinity ofthe benzene ring obviously.

关 键 词：稀土 苯 化学键 配位活化 络合物 

分 类 号：O614.33[理学—无机化学]