Synthetic, Crystallographic, and Computational Study of Copper(II) Complexes of Ethylenediaminetetracarboxylate Ligands

• DOI: 10.1021/ic301609t
• Publication Date: 2013-01-18T18:33:58Z
• Authors: Zoran D. Matović; Vesna D. Miletić; Marina Ćendić; Auke Meetsma; Petra J. van Koni...; Robert J. Deeth
• Keywords: EDTA-TYPE LIGANDS; GEOMETRICAL-ISOMERS; Models, Molecular; ABSOLUTE-CONFIGURATION; Molecular Structure; OCTAHEDRAL DISTORTION; Crystallography, X-Ray; Ethylenediamines; Ligands; 01 natural sciences; RHODIUM(III) COMPLEXES; CIRCULAR-DICHROISM; 0104 chemical sciences; STRAIN ANALYSIS; Organometallic Compounds; CHROMIUM(III) COMPLEXES; Quantum Theory; CRYSTAL-STRUCTURE; HEXADENTATE COBALT(III) COMPLEXES; Copper

Copper(II) complexes of hexadentate ethylenediaminetetracarboxylic acid type ligands H4eda3p and H4eddadp (H4eda3p = ethylenediamine-N-acetic-N,N′,N′-tri-3-propionic acid; ethylenediamine-N,N′-diacetic-N,N′-di-3-propionic acid) have been prepared. An octahedral trans(O6) geometry (two propionate coordinated in axial positions) has established crystallographically for the Ba[Cu(eda3p)]·8H2O compound, while Ba[Cu(eddadp)]·8H2O is proposed to adopt a trans(O5) acetates) on basis density functional theory calculations comparisons IR UV–vis spectral data. Experimental computed structural data correlating similar copper(II) chelate used better understand isomerism departure from regular within series. The in-plane O–Cu–N angles show smallest deviation ideal value 90°, hence lowest strain, eddadp complex with two equatorial β-propionate rings. A linear dependence between tetragonality number five-membered rings established. natural bonding orbital analysis series also presented.