Nickel(II) complexes of whole set of the simple ethylenediaminetetracarboxylate ligands: DFT study of complexes invoking molecular orbital and configurational analysis

Miletić, Vesna D.; Meetsma, Auke; Koningsbruggen, Petra J. van; Matović, Zoran D.

doi:10.1016/j.inoche.2009.05.029

Cited by 8 publications

(5 citation statements)

References 11 publications

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“…In the case of [M(eda3p)] n − (M = Co III or Cr III , ), only the trans(O 5 O 6 ) isomer was reported. Because of the supposed larger strain for the G glycinate rings compared to the corresponding R rings, the authors claimed it was reasonable to expect that the trans(O 5 O 6 ) isomer (Figure , middle) with the larger (six-membered) chelate rings in the G plane should form preferentially relative to the corresponding trans(O 6 ) isomer. ,,, The five-coordinate square-pyramidal copper(II) complex of the ethylenediaminetetrapropionate anion [edtp] 4– has been isolated and crystallographically verified . Here the usually hexadentate edtp-type ligand acts as a pentadentate ligand with one free β-propionate arm.…”

Section: Introductionmentioning

confidence: 99%

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

et al. 2013

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Copper(II) complexes of hexadentate ethylenediaminetetracarboxylic acid type ligands H(4)eda3p and H(4)eddadp (H(4)eda3p = ethylenediamine-N-acetic-N,N',N'-tri-3-propionic acid; H(4)eddadp = ethylenediamine-N,N'-diacetic-N,N'-di-3-propionic acid) have been prepared. An octahedral trans(O(6)) geometry (two propionate ligands coordinated in axial positions) has been established crystallographically for the Ba[Cu(eda3p)]·8H(2)O compound, while Ba[Cu(eddadp)]·8H(2)O 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.

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Section: Introductionmentioning

confidence: 99%

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

et al. 2013

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“…The preparation of the ligand was reported previously. 18 The reaction between the equimolar amounts of RhCl3•3H2O and ED3AP in the water at 145 °C, was carried out, and column chromatography was used to separate the complex as described above. The corresponding rhodium (III) complex was obtained, as yellow crystals of trans(O5)-Na[Rh(ed3ap)]•3H2O suitable for X-ray analysis.…”

Section: Resultsmentioning

confidence: 99%

“…H4ED3AP was prepared using a previously described procedure. 18 Elemental (C, H, N) analysis of the sample was carried out…”

Section: Methodsmentioning

confidence: 99%

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New rhodium(III)-ED3AP complex: Crystal structure, characterization and computational chemistry

Radovanović

Ristic

Zlatar

et al. 2022

JSCS

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Only one (trans(O5)-Na[Rh(ed3ap)]?3H2O) of possible two isomers was synthesized and characterized by single crystal X-ray analysis, IR, and UV-Vis spectroscopy. Computational analysis of both isomers was performed with three levels of theory (B3LYP/TZV, BP86/TZV, OPBE/TZV), which gave consistent results. The more stable isomer by total energy and ligand field stabilization energy (LFSE) was trans(O5) which appeared in synthesis. Calculation of excited state energies complied with UV-Vis spectra, especially with OPBE functional. The results of excited state energy pointed out the differences among isomers in means of a splitting pattern of 1T2g excited state term. Both isomers have a strongly delocalized structure according to the natural bonding orbital (NBO) analysis. The trans(O5) geometry has the stabilization of the whole system for roughly 87 kJ/mol and makes this isomer as the only one present in the reaction mixture.

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“…Both receptors have shown the quenching behavior with the addition of the nickel metal ion but as the EDTA is added to the complex, the fluorescence intensity has been increased which clearly indicates that EDTA inhibits the interaction between the receptor and the metal ion. 22 an ON switch (Fig. 14 and 15).…”

Section: The Reversibility Behavior Of S 1 and Smentioning

confidence: 99%

Highly selective colorimetric and reversible fluorometric turn-off sensors based on the pyrimidine derivative: mimicking logic gate operation and potential applications

2016

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Nickel(II) complexes of whole set of the simple ethylenediaminetetracarboxylate ligands: DFT study of complexes invoking molecular orbital and configurational analysis

Cited by 8 publications

References 11 publications

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

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

New rhodium(III)-ED3AP complex: Crystal structure, characterization and computational chemistry

Highly selective colorimetric and reversible fluorometric turn-off sensors based on the pyrimidine derivative: mimicking logic gate operation and potential applications

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