DFT calculations and experimental FT-IR, dispersive-Raman and EPR spectral studies of Copper (II) chloride complex with 3-amino-1-methylbenzene

• The conformational analysis of of 3A1MB and Cu(3A1MB)2Cl2 were performed.
• The more stable conformer of Cu(3A1MB)2Cl2 was determined.
• The calculated DFT results were compared with experimental vibrational spectra data.
• EPR study was performed for understanding stereochemistry of the complex.

In this study, we present the synthesis and the characterization of Copper (II) chloride complex with 3-amino-1-methylbenzene (3A1MB). This complex was characterized by vibrational and EPR spectroscopic techniques and elemental analysis. The molecular structure and spectrometry of this complex: Cu(3A1MB)2Cl2 and its ligand: 3A1MB have been investigated theoretically by performing DFT/B3LYP calculations. Cu(3A1MB)2Cl2 has been optimized as two conformers and the more stable conformer is determined. The optimized geometries and calculated vibrational frequencies have been evaluated via comparison with experimental values, and the normal modes were assigned on the basis of the percent potential energy distribution (PED). A good agreement between calculated and experimental data is observed.

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