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Free keywords:
Chelates; Cobalt; N,O-ligands; Structure elucidation; Density functional theory (DFT) calculations
Abstract:
A combined synchrotron X-ray and density functional theory (DFT) study on the structure of a Jäger-type N2O2 chelate complex was carried out. The ethoxy-substituted bis(3-oxo-enaminato)cobalt(II) complex (1) was an original sample from the laboratory of the late Professor Ernst-G. Jäger (University of Jena, Germany). Single-crystal X-ray analysis revealed essentially flat molecules of 1, which are unsolvated and coordinatively unsaturated. The DFT calculations on the isolated molecule predict a planar structure for the non-hydrogen atoms, which is a local minimum on the energy surface. The crystal packing is achieved through off-set stacking (staircase arrangement), resulting in a herringbone pattern in the space group P212121. The structure of 1 is compared to known structures of related bis(3-oxo-enaminato)cobalt(II) complexes (2–4). Original bulk material of 1 was investigated by scanning electron microscopy (SEM), powder X-ray diffraction (PXRD), melting point determination, and infrared (IR) spectroscopy.
