A cobalt (II) complex with 6-methylpicolinate: Synthesis, characterization, second- and third-order nonlinear optical properties, and DFT calculations

et al. 2020

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A series of mixed‐ligand M(II) complexes containing 1,10‐phenanthroline (phen) and 3‐methylpyridine‐2‐carboxylic acid (3‐mpaH) or 6‐methylpyridine‐2‐carboxylic acid (6‐mpaH), namely [Co(3‐mpa)2(phen)]·3H2O (1), [Hg(6‐mpa)2(phen)]·2H2O (2), [Mn(6‐mpa)2(phen)]·2H2O (3), [Co(6‐mpa)2(phen)]·H2O (4) and [Ni(6‐mpa)2(phen)]·H2O (5), were synthesized for the first time. Among them, 1 was obtained as single crystals. The structural characterization for 1 was conducted using X‐ray diffraction and that for 2–5 using mass spectrometry. The IC50 values for α‐glucosidase inhibition of 1–5 were obtained as 0.161 to >600 μM. The spectral properties were also investigated using Fourier transform infrared and UV–visible spectra. Furthermore, to investigate the geometrical parameters, spectral and electronic properties and second‐ and third‐order nonlinear optical parameters for 1–5, density functional calculations were applied.

Section: Resultssupporting

confidence: 92%

Synthesis, spectral properties,in vitroα‐glucosidase inhibitory activity and quantum chemical calculations of novel mixed‐ligand M(II) complexes containing 1,10‐phenanthroline

et al. 2020

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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%

“…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

et al. 2019

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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.

“…The HSEh1PBE/6–311++G(d,p)/LanL2DZ level are applied to FMO energies, and some parameters calculations (see Table S3). These parameters of the Cu (II) complex are the electronegativity ( χ ), chemical hardness ( η ) and softness ( S ) obtained by using χ = (IP + EA)/2, η = (IP–EA)/2 and S = 1/η equations . The occupied and unoccupied molecular orbitals the playing active role on electronic transition are displayed in Figure .…”

Section: Resultsmentioning

confidence: 99%

A new dinuclear copper (II) complex of 2,5–Furandicarboxyclic acid with 4(5)‐Methylimidazole as a high potential α‐glucosidase inhibitor: Synthesis, Crystal structure, Cytotoxicity study, and TD/DFT calculations

et al. 2019

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A new dinuclear copper (II) complex of 2,5–furandicarboxyclic acid with 4(5)‐methylimidazole, [Cu (FDCA)((4(5)MeI)2]2·2H2O, was synthesized, and its structure characterized by XRD, FT–IR and UV–Vis spectroscopic techniques. The α‐glucosidase inhibition and cytotoxicity study of the synthesized Cu (II) complex were determined by IC50 values. The optimized geometry and vibrational harmonic frequencies for the Cu (II) complex were obtained by using Density Functional Theory (DFT) of HSEh1PBE/6–311++G(d,p)/LanL2DZ level. TD‐DFT/HSEh1PBE/6–311++G(d,p)/LanL2DZ level with CPCM model was applied to examine the electronic spectral properties and major contributions were determined via Swizard program. To investigate linear and nonlinear optical behavior of the synthesized Cu (II) complex, the α, Δα and χ(1)/β, γ and χ(3) parameters called linear/nonlinear optical parameters in gas phase and ethanol solvent were computed at the same level and basis set. Furthermore, molecular electrostatic potential (MEP) surface was determined by using the same level. The docking study of the Cu (II) complex to the binding site of the target protein (the template structure S. cerevisiae isomaltase) is fulfilled. Natural bond orbital (NBO) analysis was used to investigate the hyperconjugative interactions, inter‐ and intra‐molecular bonding and to determine coordination around Cu (II) ion. Finally, present work is the first remarkable scientific report of mixed‐ligand (H2FDCA and 4(5)MeI) Cu (II) complex as novel drug candidate for DM II. It is also determined that microscopic third−NLO parameters for the Cu (II) complex is remarkable.