Computational Study of Coordinated Ni(II) Complex with  High Nitrogen Content Ligands

Ye, Jia-Hai; Ju, Xue‐Hai

doi:10.5402/2011/920753

Cited by 10 publications

(5 citation statements)

References 24 publications

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“…All optimized systems correspond to a minimum without negative frequencies. The interatomic distances obtained in this study are closely related except for those of [PdL 1 (H 2 O)Cl] and [PdL 2 (H 2 O)Cl] with metal–ligands interatomic distance of 1.96 Å. Interatomic distances reported in this work are comparable to those reported in our previous work and in the literature …”

Section: Resultssupporting

confidence: 88%

Synthesis, characterization, molecular docking, biological activity and density functional theory studies of novel 1,4‐naphthoquinone derivatives and Pd(II), Ni(II) and Co(II) complexes

Ekennia

Osowole

Onwudiwe

et al. 2018

Applied Organom Chemis

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Two novel heterocyclic ligands, 2-[(5-fluoro-1,3-benzothiazol-2-yl)amino]naphthalene-1,4-dione (HL 1 ) and 2-[(5-methyl-1,3-benzothiazol-2-yl)amino]naphthalene-1,4-dione (HL 2 ), and their Pd(II), Ni(II) and Co(II) complexes were prepared and characterized using 1 H NMR, 13 C NMR, infrared and UV-visible spectroscopic techniques, elemental analysis, magnetic susceptibility, thermogravimetry and molar conductance measurements. The infrared spectral data showed that the chelation behaviours of the ligands towards the transition metal ions were through one of the carbonyl oxygen and deprotonated nitrogen atom of the secondary amine group. Molar conductance results confirmed that the complexes are non-electrolytes in dimethylsulfoxide. The geometries of the complexes were deduced from magnetic susceptibility and UV-visible spectroscopic results. Second-order perturbation analysis using density functional theory calculation revealed a stronger intermolecular charge transfer between ligand and metal ion in [NiL 1 (H 2 O) 2 (CH 3 COO-)] and CoL 1 compared to the other complexes. The in vitro antibacterial activity of the compounds against some clinically isolated bacteria strains showed varied activities. [NiL 1 (H 2 O) 2 (CH 3 COO-)] exhibited the best antibacterial results with a minimum inhibitory concentration of 50 μg mL −1 . The molecular interactions of the compounds with various drug targets of some bacterial organisms were established in a bid to predict the possible mode of antibacterial action of the compounds. The ferrous ion chelating ability of the

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Section: Resultssupporting

confidence: 88%

Synthesis, characterization, molecular docking, biological activity and density functional theory studies of novel 1,4‐naphthoquinone derivatives and Pd(II), Ni(II) and Co(II) complexes

Ekennia

Osowole

Onwudiwe

et al. 2018

Applied Organom Chemis

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“…From the present study, it was found that coordination complexes can be prepared from the direct metal than their salts. The experiments in computer-aided chemistry use mathematical models derived from computational chemistry to calculate molecular properties and geometries [25]. According to best of our knowledge the reported crystal structure are essentially the same as the structure described by us but previously reported crystal structure showed more positional disorder for the carbon atoms.…”

Section: Introductionmentioning

confidence: 55%

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2014

CIS

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The computational calculations of [CuCl 2 (en)] complex in the gaseous phase has been carried out using MM3 and PM5 methods. First time, crystallographic structure determination of directly synthesized dichloroethylenediamminecopper (II) complex from copper metal has been reported here. A comparison of the crystallographic structure in the solid state and gaseous state with optimized molecular geometry has been also presented. An agreement has been found in the computational analysis and the experimental observations. The theoretical calculations of HOMO-LUMO energies have revealed that the charge transfer occur within the complex. Crystallographically determined structure having dimensions: a = 6.795 (5) Å, b = 5.760 (5) Å, c = 8.223 (5) Å, β = 93. 841 (5)° with monoclinic crystal system and P2 1 /m space group. The structure was refined by Fourier and full matrix least squares methods. The antimicrobial property of the present complex has also been screened against four bacterial strains.

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“…The coordination bond lengths and angles of 1 are summarized in Table 2 , which indicates the nearly ideal octahedral coordination geometry around the Ni center, with minor deviations. The Ni–N bond lengths are in the range of 2.039(5)–2.095(5) Å, which are typical for Ni II –N(imine) coordination bonds [ 33 , 34 ]. The five-membered chelate bite angles (N1–Ni1–N2 and N6–Ni1–N7) are smaller by ca.…”

Section: Resultsmentioning

confidence: 99%

Selective Formation of Unsymmetric Multidentate Azine-Based Ligands in Nickel(II) Complexes

2022

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A mixture of 2-pyridine carboxaldehyde, 4-formylimidazole (or 2-methyl-4-formylimidazole), and NiCl2·6H2O in a molar ratio of 2:2:1 was reacted with two equivalents of hydrazine monohydrate in methanol, followed by the addition of aqueous NH4PF6 solution, afforded a NiII complex with two unsymmetric azine-based ligands, [Ni(HLH)2](PF6)2 (1) or [Ni(HLMe)2](PF6)2 (2), in a high yield, where HLH denotes 2-pyridylmethylidenehydrazono-(4-imidazolyl)methane and HLMe is its 2-methyl-4-imidazolyl derivative. The spectroscopic measurements and elemental analysis confirmed the phase purity of the bulk products, and the single-crystal X-ray analysis revealed the molecular and crystal structures of the NiII complexes bearing an unsymmetric HLH or HLMe azines in a tridentate κ3N, N’, N” coordination mode. The HLH complex with a methanol solvent, 1·MeOH, crystallizes in the orthorhombic non-centrosymmetric space group P212121 with Z = 4, affording conglomerate crystals, while the HLMe complex, 2·H2O·Et2O, crystallizes in the monoclinic and centrosymmetric space group P21/n with Z = 4. In the crystal of 2·H2O·Et2O, there is intermolecular hydrogen-bonding interaction between the imidazole N–H and the neighboring uncoordinated azine-N atom, forming a one-dimensional polymeric structure, but there is no obvious magnetic interaction among the intra- and interchain paramagnetic NiII ions.

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Computational Study of Coordinated Ni(II) Complex with High Nitrogen Content Ligands

Cited by 10 publications

References 24 publications

Synthesis, characterization, molecular docking, biological activity and density functional theory studies of novel 1,4‐naphthoquinone derivatives and Pd(II), Ni(II) and Co(II) complexes

Synthesis, characterization, molecular docking, biological activity and density functional theory studies of novel 1,4‐naphthoquinone derivatives and Pd(II), Ni(II) and Co(II) complexes

Untitled

Selective Formation of Unsymmetric Multidentate Azine-Based Ligands in Nickel(II) Complexes

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