【摘 要】
：
Monometallic(UO2)(X)2(L)3(L = pyridine(py),X = F(1),Cl(2),Br(3)and I(4); L = tetrahydrofuran(thf),X = Cl(5); L = pyrrole(pl),X = Cl(6))as well as bimetallic [(UO2)(μ2-X)(X)(L)2]2(L = py,X = F(7),Cl(8)
【机 构】
：
Key Laboratory of Functional Inorganic Material Chemistry of Education Ministry,School of Chemistry
论文部分内容阅读
Monometallic(UO2)(X)2(L)3(L = pyridine(py),X = F(1),Cl(2),Br(3)and I(4); L = tetrahydrofuran(thf),X = Cl(5); L = pyrrole(pl),X = Cl(6))as well as bimetallic [(UO2)(μ2-X)(X)(L)2]2(L = py,X = F(7),Cl(8),Br(9)and I(10); L = thf,X = Cl(11); L = pl,X = Cl(12))were examined using relativistic density functional theory.With changing from F,Cl,Br to I irregardless of in mono-or bisuranyl complexes,bond lengths of U=O were calculated to be decreasing,which results from strengthening of axial U=O bonds while weakening of equatorial X→U coordination.The present study reveals that all the complexes have U(f)-character low-lying unoccupied orbitals,and their π*(U=O)antibonds are located on higher-energy orbitals.Finally,energetic properties of formation reactions of above complexes were calculated and also compared with available experimental results.
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