Synthesis, Spectroscopy, X-ray Crystallography, and DFT Studies of Dichlorobis[1-(allyl)-1H-imidazole-κN3]copper(II)
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The synthesis and characterization of Cu(II) complex bearing N-allylimidazole as ligand have been described and studied by elemental analyses and spectroscopic (FT-IR, UV–Vis) measurements. Molecular structure of Cu(II)-N-allyl complex has been determined crystallographically. In order to support the experimental results, density functional theory calculations were performed at the B3LYP level. Single crystal X-ray structural analysis demonstrate that the metal ion adopts a seesaw coordination geometry arising from two imidazole nitrogen and two chlorides, and stabilization of the crystal structure was achieved by means of C–H···Cl interactions. TD-DFT computations imply that the electronic transitions were mainly arisen from the β-spin molecular orbitals.
Keywords:Cu(II)-N-allylimidazole crystal structure, spectroscopy DFT calculation
We thank Amasya University, Turkey, for the use of GaussView 5.0 and Gaussian 09 program package.
This study was supported by Ondokuz Mayıs University (project no. PYO.FEN.1906.19.001).
CCDC 1516414 contains the supplementary crystallographic data for the compound reported in this article. These data can be obtained free of charge on application to CCDC, 12 Union Road, Cambridge CB2 1EZ, UK [Fax: +44 1223 336 033, e-mail: firstname.lastname@example.org, https://www.ccdc.cam.ac.uk/structures/].
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