Crystal structure, configurational and DFT-NEDA analysis of nickel(II) complexes with pentadentate ed3a-type ligands

Belošević, Svetlana; Ćendić, Marina; Meetsma, Auke; Matović, Zoran D.

doi:10.1016/j.poly.2012.11.029

Cited by 9 publications

(7 citation statements)

References 34 publications

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“…These results suggest the bonding of Ni 2þ ions with NH þ and COO À groups of the CyDTA chelating agent. Finally, all aqueous solutions of the NieCyDTA(pH) exhibit the vibrational frequency between 1590 and 1600 cm À1 , which could be assigned to the moieties of the five-membered rings [26,27].…”

Section: Activity Testmentioning

confidence: 97%

Effects of pH and chelating agent on the NiWS phase formation in NiW/γ-Al2O3 HDS catalysts

Santolalla-Vargas

Toriello

Reyes

et al. 2015

Materials Chemistry and Physics

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Section: Activity Testmentioning

confidence: 97%

Effects of pH and chelating agent on the NiWS phase formation in NiW/γ-Al2O3 HDS catalysts

Santolalla-Vargas

Toriello

Reyes

et al. 2015

Materials Chemistry and Physics

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“…4 The observed greater ring strain in the octahedral plane than out of the plane is accepted as a general reason for such distribution of geometrical isomers. 4,[15][16][17] The s-cis geometry was also proposed for the [M(edda)(H 2 O) 2 ] complex (M = Ni(II), Cu(II) and Co(III)). [14][15][16] While s-cis geometry of the pure [Cu(edda)(H 2 O) 2 ] complex is not yet crystallographically confirmed, the X-ray structure of the s-cis-[Ni(edda)(H 2 O) 2 ] complex was reported by several authors.…”

Section: Introductionmentioning

confidence: 96%

Nickel(ii) in chelate N2O2 environment. DFT approach and in-depth molecular orbital and configurational analysis

et al. 2013

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The O-N-N-O-type tetradentate ligands H2S,S-eddp (H2S,S-eddp stands for S,S-ethylenediamine-N,N'-di-2-propionic acid) and H2edap (H2edap stands for ethylenediamine-N-acetic-N'-3-propionic acid) and the corresponding novel octahedral nickel(II) complexes have been prepared and characterized. N2O2 ligands coordinate to the nickel(II) ion via four donor atoms (two deprotonated carboxylate atoms and two amine nitrogens) affording octahedral geometry in the case of all investigated Ni(II) complexes. A six coordinate, octahedral geometry has been verified crystallographically for the s-cis-[Ni(S,S-eddp)(H2O)2] complex. Structural data correlating similarly chelated Ni(II) complexes have been used to carry out an extensive configuration analysis. Molecular mechanics and Density Functional Theory (DFT) have been used to model the most stable geometric isomer, yielding, at the same time, significant structural and spectroscopic (TDDFT) data. The results from density functional studies have been compared to X-ray data. Natural Bond Orbital (NBO) and Natural Energetic Decomposition Analysis (NEDA) have been done for the [Ni(edda-type)(H2O)(2-n)] and nH2O fragments. Molecular orbital analysis (MPA) is given as well. The infra-red and electronic absorption spectra of the complexes are discussed in comparison to the related complexes of known geometries.

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“…The archetypal ethylenediaminetetraacetic acid (H 4 edta) is commonly used as a chelating agent, whereas this and other APCs are used to remove heavy metals from soil and water, in diagnostic X‐ray and magnetic resonance imaging, and as bleaching agents in the photographic industry . Our interest spans the fundamental coordination chemistry of APCs through to their potential application for the treatment of various conditions such as Wilson's disease …”

Section: Introductionmentioning

confidence: 99%

Molecular modeling for Cu(II)‐aminopolycarboxylate complexes: Structures, conformational energies, and ligand binding affinities

2013

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A ligand field molecular mechanics (LFMM) force field (FF) has been developed for d(9) copper(II) complexes of aminopolycarboxylate ligands. Training data were derived from density functional theory (DFT) geometry optimizations of 14 complexes comprising potentially hexadentate N2O4, tetrasubstituted ethylenediamine (ed), and propylenediamine cores with various combinations of acetate and propionate side arms. The FF was validated against 13 experimental structures from X-ray crystallography including hexadentate N2O4 donors where the nitrogens donors are forced to be cis and bis-tridentate ONO ligands which generate complexes with trans nitrogen donors. Stochastic conformational searches for [Cu{ed(acetate)n(propionate)(4-n)}](2-), n = 0-4, were carried out and the lowest conformers for each system reoptimized with DFT. In each case, both DFT and LFMM predict the same lowest-energy conformer and the structures and energies of the higher-energy conformers are also in satisfactory agreement. The relative interaction energies for n = 0, 2, and 4 computed by molecular mechanics correlate with the experimental log β binding affinities. Adding in the predicted log β values for n = 1 and 3 suggest for this set of complexes a monotonic decrease in log β as the number of propionate arms increases.

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Crystal structure, configurational and DFT-NEDA analysis of nickel(II) complexes with pentadentate ed3a-type ligands

Cited by 9 publications

References 34 publications

Effects of pH and chelating agent on the NiWS phase formation in NiW/γ-Al2O3 HDS catalysts

Effects of pH and chelating agent on the NiWS phase formation in NiW/γ-Al2O3 HDS catalysts

Nickel(ii) in chelate N2O2 environment. DFT approach and in-depth molecular orbital and configurational analysis

Molecular modeling for Cu(II)‐aminopolycarboxylate complexes: Structures, conformational energies, and ligand binding affinities

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