Synthesis, crystal structure, spectroscopic characterization and nonlinear optical properties of manganese (II) complex of picolinate: A combined experimental and computational study

Çelikoğlu

et al. 2018

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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.

Section: Resultssupporting

confidence: 90%

Section: Resultsmentioning

confidence: 90%

Section: Resultsmentioning

confidence: 92%

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

Çelikoğlu

et al. 2018

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“…Many transition metal complexes of these ligands have been extensively studied because of their great coordination potential and biological importance. [4][5][6][7][8][9][10] Recently, the coordination compounds of bromo derivatives of picH to d-block metals (Co(II), Ni(II), Cu(II), and Ru(II)) have been investigated. [11][12][13][14][15] In these studies, the cobalt(II), nickel(II), copper(II), and ruthenium(II) complexes of 6-bromopicolinic acid (6-BrpicH) were synthesized, and generally, their structural, thermal, spectroscopic, and magnetic properties were examined.…”

Section: Introductionmentioning

confidence: 99%

Novel Mn(II) and Zn(II) complexes of 6‐bromopicolinic acid as a potential optical material: Synthesis, spectral characterizations, linear, and nonlinear optical properties and density functional theory calculations

Saeedi

Başoğlu

et al. 2020

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The Mn(II) and Zn(II) complexes of 6-bromopicolinic acid (6-BrpicH) were synthesized for the first time, and their molecular structures were determined by X-ray diffraction (XRD) technique. The detailed experimental spectral studies were executed by Fourier-transform infrared (FT-IR) and UV-Vis spectra. The experimental optical properties, such as refractive index, linear polarizability, optical susceptibility, optical band gap, extinction coefficient, dielectric constant, and volume energy loss function (VELF) and surface energy loss function (SELF) parameters obtained from the transmission spectra with solution technique in ethanol solvent of these complexes, were investigated. Additionally, the refractive index (n), optical band gap, χ (1) (linear optical susceptibility), χ (3) (third-order nonlinear optical susceptibility), and first-and second-hyperpolarizability (β and γ) parameters were surveyed by using density functional theory (DFT)/HSEh1PBE/6-311G(d,p)/LanL2DZ level. The experimental and theoretical optical band gap energies of complex 2 were obtained at 4.26 and 4.67 eV. The experimental and theoretical n values of complex 1 in the mid-IR region were found to be 1.581 and 1.58 (in gas phase). The experimental linear optical α and χ (1) parameters were calculated at 31.73 × 10 −24 and 14.58 × 10 −2 esu for complex 1 in the mid-IR region; the corresponding theoretical parameters for complex 1 in the gas phase were obtained at 36.07 × 10 −24 and 18.35 × 10 −2 esu. The second-order nonlinear optical (NLO) results exhibit that complex 1 is a promising candidate to materials with the high second-order hyperpolarizability values obtained as 540.71 × 10 −36 and 56.83 × 10 −36 esu in ethanol solvent and gas phase. Moreover, the intermolecular and intramolecular bonding and the definition of coordination geometries around the central metal ions, as well as the electronic charge transfer interactions in the Mn(II) and Zn(II) complexes, were confirmed by natural bond orbital (NBO) analysis. To sum up, the detailed

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

et al. 2023

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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.