摘要
以配体场理论、化学键理论和化学热力学理论为基础,建立了一个预计八面体配合物的d轨道分裂能的经验公式LFSE(配合物)=LFSE(水合物)-G(?dF)式中G是修正因子,它是t_(2g)~me_g^n的线性函数,与m成正比,而与n成反比.本文求出了G因子的数值,使该式能预计以氨羧类、胺类和含氮杂环类为配体的配合物(属于O_h或D_3点群)的Dq值.与电子光谱实验求算的Dq值相比较,一般地,精确度为92%～99%。
In order to calculate the ligand field 'splitting energy,it is necessary to determine the electronic spectra of complexes and studytheir energy levels of the ground state, the first and second excited statesby group theory and quantum chemistry. This is a hard nut to crack.Anempirical equation is suggested in this paper. This equation is based on the relationship among ligand fieId theory,theories of chemical bonding and thermodynamics. Then, the valuesof LFSE and ligand field splitting energy(10D_q) can be calculated fromthis equation easily, the Values of LFSE and D_q for the followingcompletions:[M(bpy)_3]^(2+),[M(en)_3]^(2+), [M(edta)]^(2-) and [M(phen)_3]^(2+),have been calculated by this equation and they are consistent with the exp-erimentaI results from elec-tronic spectrum. (M is the first row oftransition element,except Sc and Ti). The empirical equation can be usedextensively for octahedral complexes (O_h, D_3 point grorup) with N orN、 O donor ligand.
出处
《湘潭大学自然科学学报》
CAS
CSCD
1991年第4期78-85,共8页
Natural Science Journal of Xiangtan University
关键词
过渡元素
配合物
配体物
分裂能
empirical equation
electronic spectrac
cordination field parameter
