双核锰配合物的合成,晶体结构及量子化学计算(英文)  

Synthesis,Crystal Structure and Quantum Chemical Calculation of a Binuclear Mn(Ⅱ) Complex Mn_2(2,2′-bipy)_6(ClO_4)_4

作　　者：李薇[1] 付伟伟[1] 李玉林[1] 谭雄文[1] 

机构地区：[1]衡阳师范学院化学与材料科学学院,湖南衡阳421008

出　　处：《衡阳师范学院学报》2017年第3期65-70,共6页Journal of Hengyang Normal University

基　　金：Supported by the Doctoral Scientific Research Foundation of Hengyang Normal University(16D06);Scientific Research Fund of Hunan Provincial Education Department of China(17A049,17C0226);Key Project of Industrial Science and Technology Support of Hengyang City(2015KG23)

摘　　要：在甲醇水混合溶剂中,以2,2’-联苯二甲酸,邻菲啰啉为配体与高氯酸锰合成了标题配合物Mn_2(phen)_6(ClO_4)_4。配合物(C_(30)H_(24)C_(l2)MnN_6O_(8.12),分子量为724.39),晶体属单斜晶系,空间群C2,晶胞参数:a=2.317 5(3)nm,b=1.464 98(17))nm,c=2.172 2(4)nm,β=114.631 0°,V=6.703 9(16)nm^3,Dc=1.435g/cm^3,Z=4,F(000)=2 960,μ=0.611mm^(-1),。最终偏离因子R_1=0.076 2,wR_2=0.199 8。晶体结构表明:锰原子与3个邻菲啰啉的6个氮原子配位,形成六配位的变形四面体结构。对该配合物进行了量子化学计算。The title complex has been synthesized with 2,2＇-biphenyl dicarboxylic acid （H2L）, 2,2＇- bipyridine （2,2＇-bipy） and the manganese （II） perchlorate hexahydrate in the solvent mixture of water and methanol. It crystallizes （C30 H24 Cl2MnN6O8. 12, Mr= 724.39） in Monoclinic space group Ca with： a = 2. 317 5 （3） nm, b = 1.46498 （17））nm, c = 2.1722 （4） nm, β=114.6310°, V=6.7039 （16）nm3, Dc=1. 435g/cm3, Z=4, F（000） =2 960, μ=0.611 mm-1, R1=0.076 2, wR2=0.199 8. The crystal structure shows that the manganese atom is coordinated with six nitrogen atoms from three 2,2＇- bipyridine molecules, forming a distorted octahedral coordination geometry. The stability, some frontier molecular orbital energies and composition characteristics of some frontier molecular orbital of the complex have been investigated.

关 键 词：锰(Ⅱ)配合物 晶体结构 量子化学计算 

分 类 号：O614.711[理学—无机化学]