EHMO法对D2EHDTPA和D2EHPA与T1(Ⅰ)成键性能的研究

The EHMO Study of TI(Ⅰ) With Di-2-Ethylhexylphosphoric Acid (D_2 EHPA) and Di-2-Ethylhexyldithiophoric Acid (D_2 EHDTPA)

本文在D2EHPA[二(2—乙基己基二硫代磷酸]和D2EHPA[二-(2—乙基己基)磷酸对T1^+萃取结果基础上,以EHMO法对D2EHDTPA和D_2EHPA与T1^+形成的萃合物进行了计算,通过计算所得主要成键参数的对比,满意地说明了上述两种萃取剂对T1^+萃取能力不同的原因。

The extraction of TI(Ⅰ) with Di-2-ethylhexyldithiophosphoric acid (D2EHDTPA) and Di-2-ethylhexylphosphoric acid (D2EHPA) has been Studied. In the meantime it has satisfactorily been accounted for by quantum chemical EHMO method that the bonding capacity of TI(Ⅰ) ion in D_2 EHPA is rather different from D_2 EHDTPA.