【摘要】 采用 H（?）ckel 分子轨道法 （HMO） 研究变色酸双偶氮类衍生物与三价稀土离子络合物紫外光谱的最大吸收波长。根据大量的试验数据,优选了稀土离子的库仑积分α_M 的修正参数及与O、N、AsO₃、PO₃等原子或原子团成键参量β_M～X的修正参数 k_M-X 值,设计了络合物平面共轭体系模型。研究表明稀土离子有类 P 型轨道参加平面共轭体系,为予测该类显色剂与稀土离子络合物的紫外光谱,及新的、能更有效分辨各稀土离子的显色剂提供了理论参考。更多还原

【Abstract】 In this paper the parameters of rare earth ions for HMO calculation such ash_RE and K_RE-X （x=O,N,AsO₃,PO₃,etc）are optimized,and a model of the conju-gate system including rare earth ions is proposed,The calculated maximum absorp-tion wave-lengths of UV of the complex system,λ_max are closed to the experi-mental results.It shows that the analogous P typeorbital of rare earth atomtakes part in the conjugate system.Thus this paper provides a theoratical basis todevelop new and effective chromotropic reagents to distinguish different rare earthions and to predict the λ_max of such kind of complexes.更多还原