A novel copper (II) complex containing pyrimidine-4-carboxylic acid: Synthesis, crystal structure, DFT studies, and molecular docking

Abstract

A new Cu(II) complex of pyrimidine-4-carboxylic acid was synthesized and characterized through a combination of single-crystal XRD, Ultraviolet-Visible (UV-Vis), and Fourier Transform Infrared Spectroscopy (FT-IR). The Cu(II) complex adopts six-coordinate, distorted octahedral geometry around the Cu (II) center. The ground state geometry of the copper compound was optimized using the Density Functional Theory (DFT) method with unrestricted hybrid density functional B3LYP. The vibrational spectra of the Cu(II) complex and similar molecules were described and compared with calculated data obtained by the DFT/UB3LYP/6-31G(d,p) method. The experimental UV-Vis absorption spectrum was compared to the simulated data using time-dependent (TD)-DFT. The effect of the solvent was carried out using the integral equation formalism-polarized continuum model (IEF-PCM). Global reactivity descriptors (ionization potential, chemical hardness, electron affinity, etc.) were surveyed by using the DFT/UB3LYP and DFT/UCAM-B3LYP methods. The non-linear optical (NLO) parameters of the complex were calculated by using the UB3LYP method with 6-31G(d,p) basis set. Furthermore, the molecular docking study was also performed to display interactions between the B-DNA and the Cu(II) complex.(c) 2022 Elsevier B.V. All rights reserved.