SEMI-EMPIRICAL AND DFT STUDIES OF MIXED-LIGAND COMPLEXES OF CU(II) DIMETHYLGLYOXIM
Abstract:
<p align="justify"> The non-electrolyte mixed-ligand complexes of the general formula [M(Hdmg)B], M=Cu(II), Hdmg=dimethylgloximato monoanion, B=2-arninophenol(2-aph), diethylamine (dea), or malonic acid (MOH) has been synthesized and characterized. However theoretical calculations were carried out to obtained the geometric properties such as bond length, bond angle, and dihedrals. Thermodynamic parameters, vibrational and electronic properties, dipole moments, and HOMO-LUMO band gaps of the complex with different substituents were also calculated. These properties were obtained using the PM3 and DFT with B3LYP at 6-31G* level. Comparisons were made and it was observed that the calculated data are in good agreement with experimental data. </p>
<p align="justify"> The non-electrolyte mixed-ligand complexes of the general formula [M(Hdmg)B], M=Cu(II), Hdmg=dimethylgloximato monoanion, B=2-arninophenol(2-aph), diethylamine (dea), or malonic acid (MOH) has been synthesized and characterized. However theoretical calculations were carried out to obtained the geometric properties such as bond length, bond angle, and dihedrals. Thermodynamic parameters, vibrational and electronic properties, dipole moments, and HOMO-LUMO band gaps of the complex with different substituents were also calculated. These properties were obtained using the PM3 and DFT with B3LYP at 6-31G* level. Comparisons were made and it was observed that the calculated data are in good agreement with experimental data. </p>
DOI: 10.48141/SBJCHEM.v22.n22.2014.38_revista2014.pdf
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