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

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Ce, 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。

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

thiosemicarbazone) was prepared Crystal structure anal. has shown that 2 Cu atoms are bridged by 2 O atoms. Each O atom lies at the base of a square pyramid containing 1 Cu atom and acts as the top of the square pyramid containing the other Cu atom. The crystal belongs to monoclinic system, space group Cc, with a 16.445, b 13.889, c 12.770 ? b 122.82? R = 0.0388, Rw = 0.0414. The band shifts of the N-O bond and the C:N bond in the IR spectrum were explained by semiempirical MO calcns. and the value of the magnetic coupling parameter was estimated