Experimental and theoretical studies of bis[(E)-1-((3-chloro-4-methylphenylimino)methyl)naphthalen-2-olate-N,O]copper(II)

Abstract

A novel Schiff base copper complex, bis[(E)-1-((3-chloro-4-methylphenylimino)methyl) naphthalen-2-olate-N,O]copper(II), has been synthesized and characterized by FT-IR and X-ray diffraction techniques. The compound crystallizes in the monoclinic space group P21/n with a = 13.7391 (8) Å, b = 5.6476 (2) Å, c = 19.2731 (12) Å, ? = 93.337 (5)° and Z = 2. The molecular geometry and vibrational frequencies of the complex in the ground state have been calculated using the density functional theory (B3LYP) and Hartree-Fock methods with the LanL2DZ basis set. The optimized geometric parameters and vibrational frequencies show good consistency with the experimental data. Besides, frontier molecular orbitals and molecular electrostatic potential properties were performed at B3LYP/LanL2DZ level. © 2018 Elsevier B.V.