Synthesis, characterization and density functional theory of copper(II) complex and cobalt(II) coordination polymer for detection of nitroaromatic explosives

In recent years there has been a significant interest to design luminescent materials detect explosives with great degree of selectivity, sensitivity, and fast response time. Two new compounds, [Cu(Biphen)(Meim)(H2O)] 1 [Co(BDC)(Meim)2]n 2 (where HBiphen = biphenyl-4-carboxylic acid, H2BDC 1,4-benzenedicarboxylic acid Meim 1-methylimidazole) were synthesized under solvothermal reflux conditions. The compounds characterized by elemental analysis, FT-IR, thermogravimetric electronic spectroscopy. Single Crystal X-ray Diffraction (SC-XRD) was used determine their crystal structures. crystallizes in the monoclinic space group I2/a, geometry around metal center is square pyramidal connected two (?-N)2 (?-O)2 Biphen coordinated water molecule. exhibits tetrahedral halves BDC triclinic P-1. Photophysical properties solid-state complexes analyzed using fluorescence displayed high emissions at 430 nm (?ex 264 nm) 384 265 which could be assigned ligand charge transfer (LMCT) due ligand's extended ?-conjugation. Compounds display selective nitroaromatic quenching over other organic molecules having detection limits ranging between 1.66 ppm 13.07 ppm, respectively. Density Functional Theory (DFT) revealed that potential interactions leading formation adducts result from electrons hydrogen bonding ?-? stacking. Compound found have greater ability quench nitro analytes.