ABSTRACT The Complexes of UO₂ (II) with Metformin ligand (1,1-dimethyl biguanide) (Met)and Glycine (Gly) as mixed ligand (Aminoacetic acid) have been prepared and characterized using different techniques. Theoretical studies (density functional theory, DFT) were also carried out to support the corresponding experimental results. Computational calculations were achieved using a level of theory DFT/GEN for the metal. The nature of the interaction between the metal ions & the ligand, molecular stability, and bond strengths have been studied using DFT calculations employing natural bond orbital (NBO) analysis. The regioselectivity of the reaction was supported by theoretical calculations at the DFT level. The optimized molecular structure and natural bond orbital (NBO) have been performed by density functional theory (DFT) using the B3LYP method with the 6-311++G(d,p) basis set for the ligands.