Synthesis and crystal structure of bis [2-(4-methylphenyl)-1-phenethyl-4(1H)-quinazolinone] dichlorocopper (II)

The title complex, bis [2-(4-methylphenyl)-1-phenethyl-4(1H)-quinazolinone] dichlorocopper (II) was synthesized and characterized by single-crystal and powder X-ray diffraction, IR–UV spectra, elemental analyses, 1H and 13C NMR and thermogravimetric analyses. Crystal structure determination reveals that the complex consists of mononuclear units with copper (II) ion coordinating in a bis-bidentate fashion. The copper (II) ion is located on the inversion center and has an octahedral coordination environment. The conformation of the dihydropyrimidine (DHPM) ring is almost planar unlike a sofa, as in the case of pure ligand. No classical hydrogen bonds were observed in the structure. The optimized geometrical parameters were calculated using the methods based on the density functional theory (DFT). A comparison of the molecular conformation and geometrical parameters obtained from the X-ray structure analysis and the theoretical study clearly indicates that the DFT calculations agree closely the X-ray structure. The investigated complex along with the ligand has been screened simultaneously for in vitro antibacterial and antifungal activities and compared with the drugs in use.