On the Solvent‐free Structure of a Jäger ‐type Cobalt(II) N 2 O 2 ‐Chelate Complex

• Published in: Zeitschrift für anorganische und allgemeine Chemie (1950) Vol. 640; no. 10; pp. 1946 - 1952
• Main Authors: Seidel, Rüdiger W., Goddard, Richard, Breidung, Jürgen, Jäger, Ernst‐G.
• Format: Journal Article
• Language: English
• Published: 01.08.2014
• ISSN: 0044-2313; 1521-3749
• DOI: 10.1002/zaac.201400237

Abstract A combined synchrotron X‐ray and density functional theory (DFT) study on the structure of a Jäger ‐type N 2 O 2 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 P 2 1 2 1 2 1 . 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.