摘要： Self assemblies of (N2O4) salen-type bi-compartmental ligand (H2L°Me) [N,N’-Bis(3-methoxysalicylidenimino)-1,3-diaminopropane] afforded two series of complexes, a trinuclear nitrate [Cd3(L°Me)2(NO3)2] (1) and a dinuclear [Zn2(L°Me)(η1-N3)2(CH3OH)2] (2). Elemental analysis, UV-visible and Fourier transform Infrared spectroscopic methods were employed successfully to characterize the complexes. Single-crystal X-ray studies reveal that complex 1 consists of planar trinuclear Cd(II)3 core coordinated by two fully deprotonated dianionic ligands [L1]2(cid:0) and nitrato (NO3(cid:0)) bridging but complex 2 is a centrosymmetric hexacoordinated Zn(II) double end-on azide (η1-N3) with methanol as co-ligands. Both complexes satisfied a common 4-membered M(II)2(μ2-O)2 basic core. Fluorescence properties in DMSO solvent reveal that complexes enhance appreciably the fluorescence behavior over free salen-type ligand (H2L°Me). Complexes are optimized using Density functional theory calculated at B3LYP/TZVP level of theory to obtain insights into optimized structure, Frontier molecular orbital, Electrostatic potential maps, charge analyses gives an insight into the electronic structure and charge/potential distribution in the molecule etc. which substantiate the experimentally observed supramolecular interactions. Existing different non-covalent supramolecular interactions have been explained by means of Hirshfeld surface and 2D fingerprint plot analysis. Further the observed experimental electronic spectra of both complexes were explained by using Time-dependent density functional theory level of calculations.