We used density functional theory calculations at the B3LYP/6-311G** level for a theoretical study on the complex formed when uranium(Ⅳ) coordinates with N,N'- bis(3-allyl salicylidene)-o-phenylenediamine(BASPDA)...We used density functional theory calculations at the B3LYP/6-311G** level for a theoretical study on the complex formed when uranium(Ⅳ) coordinates with N,N'- bis(3-allyl salicylidene)-o-phenylenediamine(BASPDA),i.e.,U(BASPDA)_2.The results indicated that the coordination complex of U(BASPDA)2 could form two different structures with a ratio of 1:2.One was a parallel dislocation structure(PDS-U),in which the two BASPDAs' middle benzene rings adopted a parallel dislocation with an angle of 56.64°,and the other was a staggered finger "+" structure(SFS-U),in which the two BASPDAs employed the staggered finger "+" shape.The binding energies,charge distribution,spectral properties,thermodynamic properties,molecular orbitals and Wiberg bond indices for both PDS-U and SFS-U were calculated and compared with each other.展开更多
基金supported by National Natural Science Foundation of China (No: 11275090, 51574152)Hunan Provincial Natural Science Foundation for Distinguished Young Scholars (2015JJ1012)Scientific Research Fund of Hunan Provincial Education Department, China (12A116)
文摘We used density functional theory calculations at the B3LYP/6-311G** level for a theoretical study on the complex formed when uranium(Ⅳ) coordinates with N,N'- bis(3-allyl salicylidene)-o-phenylenediamine(BASPDA),i.e.,U(BASPDA)_2.The results indicated that the coordination complex of U(BASPDA)2 could form two different structures with a ratio of 1:2.One was a parallel dislocation structure(PDS-U),in which the two BASPDAs' middle benzene rings adopted a parallel dislocation with an angle of 56.64°,and the other was a staggered finger "+" structure(SFS-U),in which the two BASPDAs employed the staggered finger "+" shape.The binding energies,charge distribution,spectral properties,thermodynamic properties,molecular orbitals and Wiberg bond indices for both PDS-U and SFS-U were calculated and compared with each other.
