Crystal structure, configurational and density functional theory analysis of nickel(II) complexes with pentadentate 1,3-pd3a-type ligands

► We have synthesized one new pentadentate H31,3-pd2ap ligand. ► We have synthesized two new nickel(II) complexes of 1,3-pd3a-type. ► We have done crystal structure analysis. ► We have performed DFT modeling analysis. ► We have performed Natural Energetic Decomposition Analysis.