对一些等电子分(离)子进行了ab initio SCF计算,并与UPS谱进行比较.计算结果和实验事实均表明:即使是原子数、电子数相等,几何构型相似的等电子分(离)子,其电子结构并不一定相同,而最高占有轨道往往相同.轨道能次序不相同,可能与组成分子的原子轨道能差不同以及各原子轨道在分子轨道中所占成分不同有关.
Three new binuclearcopper( ) complexesbridged by dithio- oxamidate(dto) group or biscyclohexanone oxalyldihydrazone (BCO) [Cu2 (en) 2 (dto) ](Cl O4) 2 .3H2 O (1)、[Cu2(dien) 2 (dto) ](Cl O4) 2 .2 H2 O (2 ) and [Cu2 (bipy) 2 (BCO) (Cl O4) 2 ](Cl O4) 2 (3) ,where en , bipy and dien denote ethylenediamine,2 ,2′- bipyridyl and diethylentriamine respectively, were synthesized and characterized by elemental analysis,IR,electronicspectra and variable temperature magnetic susceptibility. Variable temperature (4. 0 - 30 0 K ) magnetic susceptibility data for the complexes show that there exists the antiferromagnetic exchange interaction between the two copper( ) ionswith J(cm-1 ) valuesof- 0 .4 6 2 (1)、- 1.0 3 (2 ) and - 6 .86 (3) . The preliminary study of the electrochemical characteristicsof complex (3) was also carried out.
