Theoretical investigation of uranium(IV) coordinated with N, N′- bis(3-allyl salicylidene)-o-phenylenediamine

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.