Solid,Solution, and Theoretical Approach of [Cu(CN‐acac)(dmeen)]+ |
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Authors: | Maria Lalia‐Kantouri Prof Dr Antonios G Hatzidimitriou David Williams |
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Institution: | 1. Laboratory of Inorganic Chemistry, Department of Chemistry, Aristotle University, P.O.Box 135, Thessaloniki 54124, Greece;2. Department of Crystallography, Imperial College of Science, Technology and Medicine, London SW 7 2AY, United Kingtom |
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Abstract: | The reaction of bis(3‐cyano‐2,4‐pentanedionato)copper(II), Cu(NC‐acac)2] with the nitrogenous base N,N‐dimethyl, N′‐ethyl‐1,2‐ethylenediamine (dmeen) in the presence of Cu(ClO4)2 · 6H2O, afforded a new cationic mixed‐ligand chelate Cu(CN‐acac)(dmeen)]+. Its structure was characterized spectroscopically (IR, UV/Vis, EPR) and verified by X‐ray diffraction studies as Cu(CN‐acac)(dmeen)(H2O)]ClO4. The coordination of CN‐acac– as bridging ligand leads to a polymeric helical chain, which extends in the crystallographic c axis. Density functional theory (DFT) calculations suggest that in the solid state the anion CN‐acac– binding is envisaged through the nitrogen atom of the cyanido group, establishing an octahedral arrangement around copper, whereas in solution, the square‐planar arrangement is prevailed, in accordance with the EPR findings. |
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Keywords: | Copper β ‐Dione X‐ray diffraction EPR spectroscopy Density functional calculations |
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