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, H-1 and C-13 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. (c) 2012 Elsevier Ltd. All rights reserved.