Molecular structure, vibrational and EPR spectra of Cu(II) chloride complex of 4-amino-1-methylbenzene combined with quantum chemical calculations

Abstract

Transition metal complex of CuCl2 with L=4-amino-1-methylbenzene, i.e., [CuCl2L2], has been synthesized and characterized by elemental analyses, FT-IR, dispersive Raman and EPR methods. The geometrical structure and vibrational spectra of L and [CuCl2L2] have been investigated in terms of density functional calculations employing the 6-311G+(d,p) basis set. The normal modes have been assigned on the basis of the percent potential energy distribution (PED) of the internal motions in each vibrational modes. The effects of the coordination on vibrational modes have been investigated. The experimental vibrational and EPR spectral studies and theoretical calculations find the title complex as a doublet with one unpaired electron.