四核钼Mo_4(μ_3-O)_2O_4Cl_2(O_2CC_6H_5)_6电子结构的量子化学研究  

Quantum Chemistry Study on Electronic Structures of Mo_4(μ_3-O)_2O_4Cl_2(O_2CC_6H_5)_6

作　　者：郭纯孝[1] 姜月顺[1] 柴向东[1] 张恒彬[1] 孙春亭[1] 姜燕[2] 

机构地区：[1]吉林大学化学系 [2]大连工学院化工系

出　　处：《Chinese Journal of Chemical Physics》1989年第5期342-347,共6页化学物理学报（英文）

基　　金：国家自然科学基金

摘　　要：本文用EHMO和群论方法研究四核钼Mo_4(μ_3-O)_2O_4Cl_2(O_2CC_6H_5)_6的电子结构和性质的关系。从理论上阐述了簇合物的磁学性质、XPS谱得到的钼和氧原子的价态、电子光谱以及电氧化还原性质。The relationship between electronic structure and properties of (?)(?)e four-molybdenum clus- ter Mo_4 (μ_3 - O)_2O_4Cl_2 (O_2CC_6H_5) was studied by EHMO method and group theory. Charge, distribution of Mulliken bond orders and energy level disgram were obtained. The following properties of the cluster were explained theoritically. 1. The cluster is paramagnetic material. its magnetic moment is 2.38 μb; 2. It was shown from XPS spectrum that there are three kinds of oxygen atom in different valence states; 3. It was shown from Electron Absorption spectrum that Single molybdenum and Mo-Mo metal bond have two kinds of d electron transition; 4. It was shown from cyclic voltammogram that there are a pair of reversible oxidation-re- duction peaks, two irreversible oxidation peaks and one irreversible reductin pesk.

关 键 词：钼簇合物 四核钼 电子结构 性质 

分 类 号：O614.612[理学—无机化学]