New Cu(II) complex with acetylpyridine benzoyl hydrazone: experimental and theoretical analysis

This work describes the synthesis and the crystal structure of a copper(II) complex - [Cu(HL)(NO 3 ) 2 ]·H 2 O - 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 pyr...

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Bibliographic Details
Published in:Journal of coordination chemistry 2016-01, Vol.69 (2), p.330-342
Main Authors: Tiago, Fernanda S., Santiago, Pedro H.O., Amaral, Marília M.P., Martins, João B.L., Gatto, Claudia C.
Format: Article
Language:English
Subjects:
Benzoylhydrazone ligand
Crystal structure
density functional
five-coordinate copper
Functionals
Hydrazones
Ligands
localized basis function
Mathematical analysis
Nitrates
plane wave
Plane waves
Spectroscopy
Stacking
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Summary:This work describes the synthesis and the crystal structure of a copper(II) complex - [Cu(HL)(NO 3 ) 2 ]·H 2 O - 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.
ISSN:0095-8972
1029-0389
DOI:10.1080/00958972.2015.1105367