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

• Frequencies and the geometry parameters of L and [CuCl2L2] were calculated.
• The DFT results were compared with FT-FIR, FT-IR, and dispersive Raman data.
• The normal modes have been assigned on the basis of the PED.
• EPR was performed to investigate the molecular arrangement around the copper atom.

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.

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