N-氧化吡啶-2-甲醛衍生物的配合物研究——Ⅲ.N-氧化吡啶-2-甲醛缩氨基硫脲的双核铜配合物的晶体结构和电子结构  

Studies on Coordination Compounds with Picolinaldehyde N-Oxide Derivatives as Ligands Ⅲ. Crystal and Electronic Structure of Binuclear Copper (Ⅱ) Complex with Picolinaldehyde N-Oxide thiosemicarbazone

作　　者：陆勤[1] 王国雄[1] 臧焰[1] 尹湛峰 曾成[1] 周忠远[2] 

机构地区：[1]南京大学配位化学研究所 [2]中国科学院成都分析测试中心

出　　处：《化学学报》1989年第11期1065-1070,共6页Acta Chimica Sinica

基　　金：国家自然科学基金

摘　　要：合成了N-氧化吡啶-2-甲醛缩氨基硫脲的双核铜配合物。晶体结构的测定表明两个Cu原子之间是通过两个单原子氧桥相联,每个桥联氧原子既处于一个Cu原子为中心的四方锥底面,又是另一个Cu原子四方锥的锥顶。晶体属单斜晶系,空间群为Cc,晶体结构参数为a=16.445,b=13.889,c=12.770A,β=122.82°。根据半经验MO法的计算结果,指出了红外谱中N-O键和C=N键特征峰朝不同方向位移的原因,并对磁偶合常数作了估计。We have synthesised a binuclear copper (Ⅱ) complex of picolinaldehyds N-oxide thiosemicarbazone. Crystal structure analysis has shown that two copper atoms are bridged through two oxygen atoms. Each oxygen atom lies at the base of the square pyramid of one Cu atom, and acts as the top of the square pyramid of another Cu atom. The crystal belongs to monoclinic system, space group is Cc, with unit cell parameters. a=16.445, b=13.889, c=12.770A; β=122.82°. According to the calculation of the semiempirical molecular orbital theory, we have explained band shifts of N--O bond and C=N bond in IR spectro and tried to estimate the value of magnetic coupling parameter.

关 键 词：N-氧化吡啶-2-甲醛缩氨基硫脲 双核铜配合物 晶体结构 电子结构 

分 类 号：O614.121[理学—无机化学] O621.13[理学—化学]