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Title: Synthetic, crystallographic, and computational study of copper(II) complexes of ethylenediaminetetracarboxylate ligands
Authors: Matović, Zoran
Miletić V.
Ćendić, Marina
Meetsma A.
van Koningsbruggen, Petra
Deeth R.
Journal: Inorganic Chemistry
Issue Date: 4-Feb-2013
Abstract: Copper(II) complexes of hexadentate ethylenediaminetetracarboxylic acid type ligands H4eda3p and H4eddadp (H4eda3p = ethylenediamine-N-acetic-N,N′,N′-tri-3-propionic acid; H 4eddadp = ethylenediamine-N,N′-diacetic-N,N′-di-3- propionic acid) have been prepared. An octahedral trans(O6) geometry (two propionate ligands coordinated in axial positions) has been established crystallographically for the Ba[Cu(eda3p)]·8H2O compound, while Ba[Cu(eddadp)]·8H2O is proposed to adopt a trans(O 5) geometry (two axial acetates) on the basis of density functional theory calculations and comparisons of IR and UV-vis spectral data. Experimental and computed structural data correlating similar copper(II) chelate complexes have been used to better understand the isomerism and departure from regular octahedral geometry within the series. The in-plane O-Cu-N chelate angles show the smallest deviation from the ideal octahedral value of 90°, and hence the lowest strain, for the eddadp complex with two equatorial β-propionate rings. A linear dependence between tetragonality and the number of five-membered rings has been established. A natural bonding orbital analysis of the series of complexes is also presented. © 2013 American Chemical Society.
Type: article
DOI: 10.1021/ic301609t
ISSN: 00201669
SCOPUS: 84873331946
Appears in Collections:Faculty of Science, Kragujevac

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