Concentration Effects on Optical Properties, DFT, Crystal Characterization and α-Glucosidase Activity Studies: Novel Zn(II) Complex

Abstract

A novel Zn(II) complex of 6-ClpicH and picH was synthesized and its structure was determined by XRD technique. The detailed experimental optical susceptibility and band gap, refractive index, linear polarizability, optical and electrical conductivity parameters in various concentrations were investigated by means of the UV-Vis spectroscopic data. The optical band gap, refractive index (n), linear optical susceptibility (chi((1))), third-order nonlinear optical susceptibility (chi((3))), second- and third-order nonlinear optical (beta and gamma) parameters were examined by using DFT/M06-L and omega B97XD/6-311++G(d,p) levels. The IC50 value of Zn(II) complex against alpha-glucosidase was also obtained at 0.44 mM. The experimental band gap of the Zn(II) complex at 13, 33, 44 and 94 mu M concentrations in ethanol were found to be 4.38, 4.37, 4.35 and 4.28 eV, respectively. The third-order NLO susceptibility chi((3)) parameter at 94 mu M concentration corresponding to the photon energies of 4.6 and 5.7 eV in the UV-Vis region were observed at 206.6 x 10(-13) and 294.3 x 10(-13) esu, respectively. Besides, the theoretical chi((3)) values were obtained at 50.58 x 10(-13) and 20.37 x 10(-13) esu by using M06-L level. These results indicate that Zn(II) complex could be an effective third-order NLO candidate material. In brief, the detailed theoretical and experimental structural, spectral and optical properties of the Zn(II) complex were presented comparatively. (C) 2021 Elsevier B.V. All rights reserved.