Synthesis of two new silver(I) complexes with 3-bromoquinoline: Molecular structure, spectroscopic characterizations and DFT studies

Abstract

Two new Ag(+) complexes with 3-bromoquinoline (3BrQ) have been synthesized and characterized using elemental analysis, FTIR, NMR and mass spectra. The studied complexes have the formula [Ag(3BrQ)(OAC)]; 1 and [Ag(3BrQ)3(TCA)]; 2 where OAC and TCA are acetate and trichloroacetate, respectively. Based on the DFT calculations, 1 and 2 showed distorted trigonal planar and distorted tetrahedral coordination geometry. The electronic properties such as dipole moment (μ), polarizability (α0), HOMO and LUMO energies are calculated using the same level of theory. These electronic parameters were used to predict the nonlinear optical properties of the studied compounds. The studied silver complexes were predicted to be better nonlinear optical materials than urea. The electronic spectra of these complexes are calculated using the TD-DFT calculations. The infrared vibrational spectra were assigned based on the potential energy distribution (PED) analysis. The calculated (1)H NMR chemical shift values using GIAO approach showed good agreement with the experimental data. The intramolecular charge transfer interactions of the title molecules were studied by natural bond orbital (NBO) analysis.

Keywords: 3-Bromoquinoline; DFT; NBO; Silver.