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咪唑桥联异三核配合物[(NH_3)_5CoImCu(dien)ImCo(NH_3)_5]·(ClO_4)_6·4H_2O和[(NH_3)_5CeImZn(dien)ImCo(NH_3)_5](ClO_4)_6·4H_2O均属单斜晶系C2/C空间群,前者a=33.414(4),b=9.421(1),c=15.167(5),β=90.91(2)°,Z=4;后者a=32.578(2),b=9.419(1),c=15.125(3),β=91.10(1)°,Z=4。两种分子中Cu,Zn离子的构型均介于四方锥和三角双锥间,但更接近四方锥构型。Cu,Zn周围二乙烯三胺配体存在着无序分布,使混合单晶的ESR谱中出现两套Cu(Ⅱ)信号。应用适于求非同轴g和A张量的最小二乘方拟合技术,解出Co—Cu—Co配合物的两套g张量和A张量主值及其主轴的方向余弦,并计算了配合物中Cu(Ⅱ)上的电子自旋密度分布。
(NH_3) _5CoImCu (dien) ImCo (NH_3) _5] · (ClO_4) _6 · 4H_2O and [(NH_3) _5CeImZn (dien) ImCo (NH_3) _5] (ClO_4) _6 · 4H_2O Are the monoclinic C2 / C space group, the former a = 33.414 (4), b = 9.421 (1), c = 15.167 (5), β = 90.91 32.578 (2), b = 9.419 (1), c = 15.125 (3), β = 91.10 (1) °, Z = 4. The configurations of Cu and Zn ions in the two kinds of molecules are all between the tetragonal and triangular biconcave but closer to the tetragonal pyramid. Disordered distribution of diethylenetriamine ligands around Cu and Zn led to two sets of Cu (II) signals in ESR spectra of mixed single crystals. Applying the least-squares fitting technique suitable for finding the non-coaxial g and A tensors, we solved the two major sets of g-tensors and A-tensors of the Co-Cu-Co complex and the direction cosines of their principal axes The electron spin density distribution on Cu (Ⅱ) was calculated.