Pt碘乙二胺配合物的DFT和DV-Xα研究

Study on Iododiamine-Pt Complexes by DFT and DV-Xα

利用密度泛函DFT LANL2DZ和DV Xα ,对两种Pt(Ⅳ )碘配合物trans,cis [Pt(OAc) 2 I2 (en) ](A) ,trans,cis [Pt(OH) 2 I2 (en) ](B)及它们的光照产物 [Pt(OAc) 2 (OH)I(en) ](C) ,[Pt(OH) 3 I (en) ](D)完成了几何优化 ;计算了配合物能级、光谱、前线轨道组成、电荷布居等性质 .

The complexes trans,cis-[Pt(OAc) 2I 2(en)] (A), trans,cis- [Pt(OH) 2I 2(en)] (B)and their respective photoproducts [Pt(OAc) 2(OH)I(en)] (C) and [Pt(OH) 3I (en)] (D) were studied by DFT and DV-Xα. The properties including the energies of molecular orbitals, the spectroscopy properties, the constitutions of some frontier molecular orbitals and the net atomic charges were discussed. It shows that difference of axial ligands may play an important role.