New Cu(II) complex with acetylpyridine benzoyl hydrazone: experimental and theoretical analysis |
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| Authors: | Fernanda S. Tiago Pedro H.O. Santiago Marília M.P. Amaral |
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| Affiliation: | 1. Laboratory of Computational Chemistry, University of Brasília (IQ-UnB), Brasília, Brazil;2. Laboratory of Inorganic Synthesis and Crystallography, University of Brasília (IQ-UnB), Brasília, Brazil |
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| Abstract: | This work describes the synthesis and the crystal structure of a copper(II) complex – [Cu(HL)(NO3)2]·H2O – based on 2-acetylpyridine-benzoylhydrazone ligand (HL). In the complex, copper(II) is five-coordinate with two nitrate ligands and a tridentate NNO-donor. The copper center has square pyramidal geometry with an axial nitrate and the equatorial positions occupied by another nitrate and the hydrazone. Besides X-ray studies, the complete structural characterization includes elemental analysis, IR, and UV–vis spectroscopy. Plane wave and localized basis set calculations support the distorted square pyramidal geometry. Theoretical calculations using several DFT functionals were used to study the performance of functionals for this complex. Solvent effect was studied on optimized geometries allowing better support to its spectroscopic data. Noncovalent π?π stacking interactions were also analyzed. |
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| Keywords: | Benzoylhydrazone ligand five-coordinate copper density functional plane wave localized basis function |
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