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Synthetic, Crystallographic, and computational study of Copper(II) complexes of Ethylenediaminetetracarboxylate Ligands
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Matović, Zoran D., Miletić, Vesna D., Ćendić, Marina, Meetsma, Auke, van Koningsbruggen, Petra J. and Deeth, Robert J. (2013) Synthetic, Crystallographic, and computational study of Copper(II) complexes of Ethylenediaminetetracarboxylate Ligands. Inorganic Chemistry, Volume 52 (Number 3). pp. 1238-1247. doi:10.1021/ic301609t ISSN 0020-1669.
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Official URL: http://dx.doi.org/10.1021/ic301609t
Abstract
Copper(II) complexes of hexadentate ethylenediaminetetracarboxylic acid type ligands H4eda3p and H4eddadp (H4eda3p = ethylenediamine-N-acetic-N,N′,N′-tri-3-propionic acid; H4eddadp = 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(O5) 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.
Item Type: | Journal Article | ||||
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Divisions: | Faculty of Science, Engineering and Medicine > Science > Chemistry | ||||
Journal or Publication Title: | Inorganic Chemistry | ||||
Publisher: | American Chemical Society | ||||
ISSN: | 0020-1669 | ||||
Official Date: | 4 February 2013 | ||||
Dates: |
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Volume: | Volume 52 | ||||
Number: | Number 3 | ||||
Page Range: | pp. 1238-1247 | ||||
DOI: | 10.1021/ic301609t | ||||
Status: | Peer Reviewed | ||||
Publication Status: | Published | ||||
Access rights to Published version: | Restricted or Subscription Access |
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