含苯并咪唑基配体的稀土配合物的合成、结构及量子化学研究  

Syntheses, Crystal Structures and Quantum Chemistry Study of the Rare Earth Complexes with the Benzimidazole Derivative Ligand

作　　者：刘迎春[1] 马建方[1] 阚玉和[1] 杨进[1] 刘景福[1] 胡宁海[2] 贾恒庆[2] 

机构地区：[1]东北师范大学化学学院,长春130024 [2]中国科学院长春应用化学研究所,长春130022

出　　处：《化学学报》2003年第4期591-596,共6页Acta Chimica Sinica

基　　金：吉林省自然科学基金;中国科学院稀土化学与物理开放实验室基金资助项目

摘　　要：合成了未见文献报道的N ,N ,N′ ,N′ 四 [( 2 苯并咪唑 )甲基 ]乙二胺的丁基取代衍生物 (BuEDTB)与稀土硝酸盐的配合物 [M(BuEDTB) (NO3 ) 2 ]·NO3 ·4H2 O [M =La ( 1) ,Eu ( 2 ) ,Tb ( 3 ) ] ,并用X射线衍射法测定了 1的结构 .晶体属三方晶系 ,空间群P3 2 2 1,晶胞参数a =1 413 5 3 ( 9)nm ,c =2 62 64 ( 4 )nm ;V =4 5 44 7( 9)nm3 ,Dc=1 189g/cm3 ,Z =3 ,F( 0 0 0 ) =1686,μ =0 75 8mm-1,R =0 0 5 62 ,wR =0 14 88.乙二胺上两个N原子及四个苯并咪唑各有一个N原子参与配位 ,两个硝酸根以双齿形式与稀土离子配位 ,第三个硝酸根不与金属离子配位 .Three new lanthanide complexes with the butyl-substituted N, N, N', N'-tetrakis (2-benzimidazolylmethyl)-1,2-ethanediamine (BuEDTB), [M( BuEDTB) (NO3)(2)] . NO3 . 4H(2)O [M = La (1), Eu (2) Tb (3)] were synthesized. The crystal structure of 1 was determined by X-ray diffraction analysis. It belongs to trigonal system, space group, P3(2)21 with a = 1.41353 (9) nm, c= 2.6264(4) nm; Z = 3, V = 4.5447 (9) nm(3), D-c 1.189 g/cm(3), mu = 0.758 mm(-1), F (000) = 1686, R = 0.0562, wR = 0.1488. The lanthanum ion is coordinated to six nitrogen atoms from one molecule of BuEDTB and four oxygen atoms from two nitrate ions. But the third nitrate ion is free. The electronic structure of BuEDTB was studied using the ab inito HF method.

关 键 词：苯并咪唑基配体 稀土配合物 合成 结构 量子化学 镧 铕 铽 

分 类 号：O641.4[理学—物理化学]