title: DFT calculations and experimental FT-IR, dispersive-Raman and EPR spectral studies of Copper (II) chloride complex with 3-amino-1-methylbenzene.
abstract: 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.
authors.affiliation: Department of Physics, Faculty of Arts and Sciences, Fatih University, Istanbul, Turkey.
authors.forename: Mustafa
authors.initials: M
authors.lastname: Kumru
authors.affiliation: Department of Physics, Faculty of Arts and Sciences, Fatih University, Istanbul, Turkey. Electronic address: tayyibe.b@gmail.com.
authors.forename: Tayyibe
authors.initials: T
authors.lastname: Bardakçı
authors.affiliation: Department of Physics, Faculty of Arts and Sciences, Fatih University, Istanbul, Turkey.
authors.forename: Sadik
authors.initials: S
authors.lastname: Güner
mesh_terms: D000586:Amination; D001555:Benzene Derivatives / Q000737:chemistry*; D002712:Chlorides / Q000737:chemistry*; D003300:Copper / Q000737:chemistry*; D004578:Electron Spin Resonance Spectroscopy; D008745:Methylation; D008958:Models, Molecular; D011789:Quantum Theory; D017550:Spectroscopy, Fourier Transform Infrared; D013059:Spectrum Analysis, Raman
chemical_list: D001555:Benzene Derivatives; D002712:Chlorides; D003300:Copper
keywords: 3A1MB; Copper (II) chloride complex; DFT; Vibrational and EPR spectra