Copper(II) complex with 6-methylpyridine-2-carboxyclic acid: Experimental and computational study on the XRD, FT-IR and UV–Vis spectra, refractive index, band gap and NLO parameters

Altürk, Sümeyye; Avcı, Davut; Başoğlu, Adi̇l; Tamer, Ömer; Atalay, Yusuf; Dege, Necmi

doi:10.1016/j.saa.2017.09.041

Cited by 61 publications

(37 citation statements)

References 82 publications

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“…The differences between experimental/theoretical COO − modes were found to be 375–267/401–293 cm −1 originating from the monodentate coordination via carboxylate group. These results are consistent with those of different metal complexes . In complex 5 , the asymmetric/symmetric COO − stretching modes of OAc ligand appear at 1586/1239 cm −1 and 1596/1258 cm −1 (Table with experimental and theoretical results).…”

Section: Resultssupporting

confidence: 90%

“…The α values of complexes 1 – 6 are found to be in the range 67.6 × 10 −24 and 36.3 × 10 −24 esu, these values being ca 3.07 and ca 1.65 times greater than that of pNA (22 × 10 −24 esu). All results are comparable with our previous results for the same parameters . It could be suggested that these marked differences can stem from the electron‐accepting and electron‐donating groups, as well as chemical/coordination environment in compounds/metal complexes.…”

Section: Resultssupporting

confidence: 90%

“…According to the Tauc and Menth equation, the optical band gap energy can be calculated using following equation:

((), αhν) = C ((), italichν - E_{g})

where the absorption coefficient α is obtained from α = 2.303 A / d ( A is the absorbance in the UV–visible region and d is the width of the cuvette (1 cm)), C is a proportionality constant related to the effective masses associated with the bands, hν is the photon energy and E g is the direct band gap energy. The band gap energy values of complexes 1 – 6 were obtained from Figure .…”

Section: Resultsmentioning

confidence: 99%

“…The NBO results explain inter‐ and intramolecular bonding and interactions among bonds, as well as charge transfer or conjugative interactions in molecular systems. The second‐order perturbation approach was used to investigate the hyperconjugative interaction energies. The possible intensive interactions are given in Table S3.…”

Section: Resultsmentioning

confidence: 99%

“…The main reason can be because of the effect of d‐orbital occupation on the coordination geometry of the complexes. The α , Δ α , β and γ parameters of complexes 1 – 6 in the gas phase and ethanol solvent were calculated using equations given elsewhere . The results for p ‐nitroaniline (pNA), nitrobenzene and urea, which are prototypical compounds, were used to compare LO and NLO parameters for molecular systems without experimental measurements being used.…”

Section: Resultsmentioning

confidence: 99%

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A novel series of M(II) complexes of 6‐methylpyridine‐2‐carboxylic acid with 4(5)methylimidazole: Synthesis, crystal structures, α‐glucosidase activity, density functional theory calculations and molecular docking

Avcı

Altürk

Sönmez

et al. 2019

Applied Organom Chemis

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Novel complexes of 6‐methylpyridine‐2‐carboxylic acid and 4(5)methylimidazole, namely [Mn(6‐mpa)2(4(5)MeI)2] (1), [Zn(6‐mpa)2(4(5)MeI)2] (2), [Cd(6‐mpa)2(4(5)MeI)2] (3), [Co(6‐mpa)2(4(5)MeI)2] (4), [Ni(6‐mpa)2(4(5)MeI)(OAc)] (5) and [Cu(6‐mpa)2(4(5)MeI)] (6), were synthesized for the first time. The structures of complexes 1–4 and complexes 5 and 6 were determined using X‐ray diffraction and mass spectrometric techniques, respectively. The experimental spectral analyses for these complexes were performed using Fourier transform infrared and UV–visible techniques. The α‐glucosidase inhibition activity values (IC50) of complexes 1–6 were identified in view of genistein reference compound. Moreover, the DFT/HSEh1PBE/6‐311G(d,p)/LanL2DZ level was used to obtain optimal molecular geometry and vibrational wavenumbers for complexes 1–6. Electronic spectral behaviours and major contributions to the electronic transitions were investigated using TD‐DFT/HSEh1PBE/6‐311G(d,p)/LanL2DZ level with conductor‐like polarizable continuum model and SWizard program. Finally, in order to investigate interactions between the synthesized complexes (1–6) and target protein (template structure S. cerevisiae isomaltase), a molecular docking study was carried out.

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Section: Resultssupporting

confidence: 90%

Section: Resultssupporting

confidence: 90%

“…According to the Tauc and Menth equation, the optical band gap energy can be calculated using following equation:

((), αhν) = C ((), italichν - E_{g})

Section: Resultsmentioning

confidence: 99%

Section: Resultsmentioning

confidence: 99%

Section: Resultsmentioning

confidence: 99%

See 3 more Smart Citations

A novel series of M(II) complexes of 6‐methylpyridine‐2‐carboxylic acid with 4(5)methylimidazole: Synthesis, crystal structures, α‐glucosidase activity, density functional theory calculations and molecular docking

Avcı

Altürk

Sönmez

et al. 2019

Applied Organom Chemis

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Regulating Chlorine and Hydrogen Atom Transfer for Selective Photoelectrochemical C─C Coupling by Cu‐coordination Effect at Semiconductor/Electrolyte Interfaces

Li,

Dang,

et al. 2024

Advanced Science

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Semiconductor‐based photoelectrochemical (PEC) organic transformations usually show radical characteristics, in which the reaction selectivity is often difficult to precisely control due to the nonselectivity of radicals. Accordingly, several simple organic reactions (e.g., oxidations of alcohols, aldehydes, and other small molecules) have been widely studied, while more complicated processes like C─C coupling remain challenging. Herein, a synergistic heterogeneous/homogeneous PEC strategy is developed to achieve a controllable radical‐induced C─C coupling reaction mediated by the copper‐coordination effect at the semiconductor/electrolyte interfaces, which additionally exerts a significant impact on the product regioselectivity. Through experimental studies and theoretical simulations, this study reveals that the copper‐chloride complex effectively regulates the formation of chloride radicals, a typical hydrogen atom transfer agent, on semiconductor surfaces and stabilizes the heterogeneous interfaces by suppressing the radical‐induced surface passivation. Taking the Minisci reaction (the coupling between 2‐phenylquinoline and cyclohexane) as a model, the yield of the target C─C coupling product reaches up to 90% on TiO2 photoanodes with a selectivity of 95% and long‐term stability over 100 h. Moreover, such a strategy exhibits a broad scope and can be used for the functionalization of various heteroaromatic hydrocarbons.

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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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Copper(II) complex with 6-methylpyridine-2-carboxyclic acid: Experimental and computational study on the XRD, FT-IR and UV–Vis spectra, refractive index, band gap and NLO parameters

Cited by 61 publications

References 82 publications

A novel series of M(II) complexes of 6‐methylpyridine‐2‐carboxylic acid with 4(5)methylimidazole: Synthesis, crystal structures, α‐glucosidase activity, density functional theory calculations and molecular docking

A novel series of M(II) complexes of 6‐methylpyridine‐2‐carboxylic acid with 4(5)methylimidazole: Synthesis, crystal structures, α‐glucosidase activity, density functional theory calculations and molecular docking

Regulating Chlorine and Hydrogen Atom Transfer for Selective Photoelectrochemical C─C Coupling by Cu‐coordination Effect at Semiconductor/Electrolyte Interfaces

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

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