Synthesis, spectroscopic investigation and biological activities of copper(II) complex of 2-(2,4-difluorophenyl)pyridine: A combined theoretical and experimental study

Abstract

This paper reports the synthesis, crystal structure determination and spectroscopic characterization of a new copper (II) complex, [CuCl2(dfpy)(2)] [dfpy: 2-(2,4-difluorophenyl)pyridine]. The Cu(II) complex crystallizes in triclinic space group P (1) over bar and the Cu(II) ion lies on a crystallographic inversion center. The Cu(II) ion is four-coordinated in a square planar geometry in which Cu(II) atom bound to the dfpy ligands' nitrogen atoms and chloride ions. Density Functional Theory (DFT) method with the B3LYP/6-31 + G (d,p) level has been used to obtain ground state geometry for the title complex. The experimental FT-IR spectrum of the Cu(II) complex has been analyzed and compared with theoretical data obtained by the B3LYP level of theory. The electronic transitions, HOMO-LUMO energies, chemical hardness, softness, and electronegativity have been explained using the time-dependent DFT (TD-DFT) method. The second-order interaction energies of the Cu(II) complex have been obtained from Natural Bond Orbital (NBO) analysis. The antimicrobial activities have been tested by using minimal inhibitory concentration method (MIC). (C) 2018 Elsevier B.V. All rights reserved.