Synthesis, X-ray structure, spectroscopic characterization and nonlinear optical properties of Nickel (II) complex with picolinate: A combined experimental and theoretical study

Tamer, Ömer; Avcı, Davut; Atalay, Yusuf

doi:10.1016/j.molstruc.2015.05.035

Cited by 41 publications

(14 citation statements)

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“…According to obtained R 2 values, there is good agreement between the experimental and theoretical geometric parameters of the complex. All of the obtained experimental and theoretical geometric parameters are consistent with those of previously reported Co, Mn and Ni complexes of picolinate …”

Section: Resultssupporting

confidence: 90%

“…The frequency interval between asymmetric and symmetric carboxylate stretching vibrations is used as evidence to explain the coordination. This frequency interval is found to be 326 cm −1 for FT‐IR data and 301 cm −1 for Raman data, demonstrating that carboxylate group binds to Zn(II) ion as a monodentate ligand …”

Section: Resultsmentioning

confidence: 90%

“…In the heterocyclic pyridine rings, the coordination to metal ions through N atom results in a slight shift of the ring breathing vibration. It is reported that the ring breathing vibrations in organometallic complexes are observed in the range 1025–1054 cm −1 . Additionally, it is also reported that the ring breathing vibration for free picolinic acid is observed at 1000 cm −1 .…”

Section: Resultsmentioning

confidence: 92%

“…The construction of metal–organic frameworks (MOFs) with fascinating structural architectures and topologies has received great interest due to their potential applications in the fields of magnetism, catalysis, gas adsorption, ion exchange, conductivity, photochemistry, materials science and medicine . In recent years, a number of MOFs that contain copper, cobalt, zinc, nickel and manganese have been synthesized by selecting suitable ligands and metal ions which improve the functional properties and biological activities of the synthesized complexes. At this stage, the choice of ligands and central metal ions is important for obtaining target‐focused complexes.…”

Section: Introductionmentioning

confidence: 99%

“…2‐Pyridinecarboxylic acid, also known as picolinic acid, is an excellent ligand for the construction of MOFs since it has a great coordination flexibility and versatility . This outstanding feature of 2‐pyridinecarboxylic acid ligand originates from the donor N and O atoms which have different natures.…”

Section: Introductionmentioning

confidence: 99%

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Crystal growth, structural and spectroscopic characterization, antimicrobial activity, DNA cleavage, molecular docking and density functional theory calculations of Zn(II) complex with 2‐pyridinecarboxylic acid

Tamer

Avcı

Çelikoğlu

et al. 2018

Applied Organom Chemis

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A Zn(II) complex with 2-pyridinecarboxylic acid was prepared, and its crystal structure characterization was carried out using X-ray diffraction analysis.The spectroscopic properties of the Zn(II) complex were determined by means of Fourier transform infrared, Raman and UV-visible spectroscopic techniques. The coordination sphere for the central Zn(II) ion was found to be a distorted octahedron. The C═O, C═C and C═N stretching vibrations were found highly active and strong, leading to intramolecular charge transfer within the Zn(II) complex. Density functional theory calculations were carried out to provide further understanding of structural, spectroscopic and nonlinear optical properties of the complex. The occurrence of hydrogen bonding interactions in the Zn(II) complex was explained by natural bond orbital analysis. According to obtained hyperconjugative interaction energies, metal-ligand charge transfer interactions occur in the Zn(II) complex. The antimicrobial activities were determined against standard Gram-positive and Gram-negative bacterial strains and yeasts using the minimum inhibitory concentration method. Having a significant effect against Candida albicans and Saccharomyces cerevisiae is important in that the complex can be used as a new antifungal agent. The calculated free binding energy of the interaction of the Zn(II) complex with DNA was found to be 6.72 kcal mol −1 , indicating a high binding affinity between the complex and DNA.

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Section: Resultssupporting

confidence: 90%

Section: Resultsmentioning

confidence: 90%

Section: Resultsmentioning

confidence: 92%

Section: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

See 3 more Smart Citations

Crystal growth, structural and spectroscopic characterization, antimicrobial activity, DNA cleavage, molecular docking and density functional theory calculations of Zn(II) complex with 2‐pyridinecarboxylic acid

Tamer

Avcı

Çelikoğlu

et al. 2018

Applied Organom Chemis

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The static and frequency‐dependent second‐ and third‐order nonlinear optical properties of Zn(II) and Ni(II) complexes of 4‐methoxypyridine‐2‐carboxylic acid: A detailed experimental and theoretical study

Tamer

Dege

Avcı

et al. 2023

Applied Organom Chemis

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Novel Zn(II) and Ni(II) complexes, [Zn(MeOPic)2(H2O)2] and [Ni(MeOPic)2(H2O)2] (MeOHPic = 4‐methoxypyridine‐2‐carboxylic acid [4meOHPic]), have been prepared and characterized by X‐ray diffraction (XRD), Fourier transform infrared (FTIR), and ultraviolet–visible (UV–Vis) techniques. Crystal structure analysis demonstrated that the 4meOHPic ligand is coordinated as a two‐dentate ligand through N and O atoms to central metal ions, and both of the complexes have distorted octahedral coordination geometry. The DFT‐B3LYP/6‐311++G(d,p)/LanL2DZ level was executed to perform DFT calculations for the Zn(II) complex with singlet spin state and the Ni(II) complex with triplet spin state. The UV–Vis electronic absorption spectra and natural bonding orbital (NBO) analyses also demonstrated that ligand–ligand and metal–ligand charge transfer interactions occur in Zn(II) and Ni(II) complexes. However, static and frequency‐dependent first‐order hyperpolarizability (β) parameters were found to be low because of the centrosymmetric crystal structures. As for the second‐order hyperpolarizabilities, the quadratic electro‐optical Kerr effect γ (−ω;ω,0,0) and electric field induced second harmonic generation γ (−2ω;ω,ω,0) parameters were calculated as 13.04 × 10−36 and 2258.9 × 10−36 esu for Ni(II) complex. Accordingly, it was demonstrated that Ni(II) complex is a potential candidate for third‐order nonlinear optical (NLO) materials.

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Solvent effects on the geometry, electronic structure, and bonding style of Zn(N₅)₂: A theoretical study

Ding

Gao

et al. 2019

J Chinese Chemical Soc

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Nitrogen‐rich compounds involving the cyclo‐pentazole anion (cyclo‐N5−) have attracted extensive attention due to higher energy release and environmental friendliness than traditional high energy density materials (HEDMs). However, the synthesis of stable HEDMs with cyclo‐N5− is still a challenge. In this study, the effect of nine solvents on the geometrical and electronic structures and solvation energies of Zn(N5)2, one of the recently synthesized nitrogen‐rich compounds, was studied using the density functional theory and the polarized continuum model. The results indicated an increase in the stability of Zn(N5)2 in the solution phase compared to the vacuum phase, and the stability of Zn(N5)2 increases with increasing dielectric constants. The energy gap of frontier molecular orbitals and the absolute value of total energy in water are the largest, revealing that Zn(N5)2 is more stable in water than in other solvents. To understand the stabilization mechanism of Zn(N5)2 by water, further studies were performed with the natural bond orbital (NBO) analysis and the quantum theory of atoms in molecules (QTAIM) analysis using the explicit solvent model. The charge transfer and the hydrogen bonds are observed between Zn(N5)2 and water, which are beneficial to improvement of the stability of Zn(N5)2. This may indicate the solvents that have strong interactions with the cyclo‐N5− candidate may improve the possibility of success of synthesis.

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Synthesis, X-ray structure, spectroscopic characterization and nonlinear optical properties of Nickel (II) complex with picolinate: A combined experimental and theoretical study

Cited by 41 publications

References 50 publications

Crystal growth, structural and spectroscopic characterization, antimicrobial activity, DNA cleavage, molecular docking and density functional theory calculations of Zn(II) complex with 2‐pyridinecarboxylic acid

Crystal growth, structural and spectroscopic characterization, antimicrobial activity, DNA cleavage, molecular docking and density functional theory calculations of Zn(II) complex with 2‐pyridinecarboxylic acid

The static and frequency‐dependent second‐ and third‐order nonlinear optical properties of Zn(II) and Ni(II) complexes of 4‐methoxypyridine‐2‐carboxylic acid: A detailed experimental and theoretical study

Solvent effects on the geometry, electronic structure, and bonding style of Zn(N₅)₂: A theoretical study

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Synthesis, X-ray structure, spectroscopic characterization and nonlinear optical properties of Nickel (II) complex with picolinate: A combined experimental and theoretical study

Cited by 41 publications

References 50 publications

Crystal growth, structural and spectroscopic characterization, antimicrobial activity, DNA cleavage, molecular docking and density functional theory calculations of Zn(II) complex with 2‐pyridinecarboxylic acid

Crystal growth, structural and spectroscopic characterization, antimicrobial activity, DNA cleavage, molecular docking and density functional theory calculations of Zn(II) complex with 2‐pyridinecarboxylic acid

The static and frequency‐dependent second‐ and third‐order nonlinear optical properties of Zn(II) and Ni(II) complexes of 4‐methoxypyridine‐2‐carboxylic acid: A detailed experimental and theoretical study

Solvent effects on the geometry, electronic structure, and bonding style of Zn(N5)2: A theoretical study

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Solvent effects on the geometry, electronic structure, and bonding style of Zn(N₅)₂: A theoretical study