To find new adsorbents for uranyl ions, the density functional theory (DFT) was adopted to design a series of new ligands containing an anthracene and two five-membered heterocycles with nitrogen family nonmetal elements (N, P, As) or oxygen family nonmetal elements (O, S, Se, Te), for example, ligands N,N′-bis(2-five-membered heterocyclidene)-1,8-anthradiamines (BFHADAs). Then the uranyl ions were coordinated with BFHADAs to generate five new coordination complexes (Uranyl-BFHADAs) with heteroatoms N, S, As, Se and Te, respectively. The five-...
