Dimeric ZnII complex of carboxylate-appended (2-pyridyl)alkylamine ligand and exploration of experimental, theoretical, molecular docking and electronic excitation studies of ligand

“Dinuclear complex of composition {[Zn^II(L)(CH₃OH)][ClO₄]}₂ (1) ((L(‒) = 3-[2-(((6-methyl)pyridin-2-yl)methyl){(dimethylamino)ethyl}-amino]propionate) has been synthesized and characterized. Crystallographic analyses reveal that the complex 1 is discrete syn–anti carboxylate-bridged binuclear coordination complexes with a {Zn^II₂(–O–C–O–)₂}²⁺ structural motif. In 1 distorted octahedral ZnN₃O₃ coordination is satisfied at each Zn(II) center by three N (a pyridyl and two tertiary aliphatic amines) and a carboxylate O of the ligand, and an O of the carboxylate group. The DFT (B3LYP) technique was used to compute all geometrical parameters using the 6–311G++(d,p) basis sets. The charge distribution in the molecule was shown via MEP surface analysis. The scaled vibrational frequencies at DFT, B3LYP appear to be within acceptable deviations of the experimentally reported values. The HOMO / LUMO energy measurements show that enough charge is transferred within the molecule. A thorough interpretation of the IR spectra of ligand was also reported more precisely.”