过渡金属离子催化碘标记邻碘马尿酸的交换理论研究

THEORETICAL STUDY OF THE EXCHANGE ON TRANSITION METAL IONS CATALYZED LABELING OF O-IODOHIPPURIC ACID

摘要: 本文使用量子化学方法(SCF-MO法,全略微分重迭CNDO/2近似方案)研究了在不同金属离子(Cu_m~(2+),Ni~(2+),Co~(2+),Fe~(2+))为催化剂时,~(125)I与邻碘马尿酸(OIHA)、邻碘苯甲酸(OIBA)的同位素交换反应。计算了OIHA,OIBA与这些金属离子形成络合物的稳定顺序:Cu~(2+)>Ni~(2+)>CO~(2+)>Fe~(2+)。再现了文献3的实验结果,并从前线轨道观点分析了这些相互作用的本质。

Abstract: The isotope exchange reaction of o-iodohippuric acid (OIHA) or o-iodo-benzoic acid (OIBA) with 125I,by using different metal ions (Cu2 * ,Ni2+,Co2 + , Fe2+) as catalyzed agents, is discussed theoretically by means of a quantum chemical method (SCF-MO, CNDO/2). The calculated saqueticc of stability of the complex compounds formed between the OIHA or OIBA with different metal ions is as follows. Cu2t>Ni2+ >Co2+ >Fe2+ .It is in agreement with that obtained by experimental method published before. The nature of the interaction of OIHA or OIBA with these matal ions is analyssd in the light of frontier orbital theory and double-atom energy(Ec-1).