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  • Küçük Resim
    Öğe
    Synthesis, crystal structures, and DFT calculations: novel Mn(II), Co(II) and Ni(II) complexes of N?(pyridin?2?ylmethylene)methanamine with isothiocyanate as promising optical materials
    (SIPRİNGER SCİENCE, 2023) Avcı, Davut; Özge, Özgen; Başoğlu, Adil; Sönmez, Fatih; Tamer, Ömer; Dege, Necmi; Atalay, Yusuf
    To investigate the optical parameters, novel metal complexes of N-(pyridin-2-ylmethylene) methanamine ( L1), obtained as Schiff base by the condensation reaction of 2-pyridinecarboxaldehyde with methylamine, and isothiocyanate {[Mn(L1)2(NCS)2], (1), [Co(L1)2(NCS)2], (2), [Ni(L1)2(NCS)2], (3)} were synthesized. FT–IR and UV–Vis spectra were applied to examine the spectral features for complexes 1,2/3 characterized by XRD/ LC-HRMS. Hirshfeld surface analysis was performed to describe intermolecular interactions for complexes 1 and 2. Moreover, the CAM-B3LYP and ?B97XD/6–311 + G(d,p)// LanL2DZ levels of DFT/TD-DFT methods were used to survey optimal complex structures, spectral and nonlinear optical parameters, as well as remarkable contributions in the electronic transitions for synthesized complexes 1–3. In the mid-IR region, the mean refractive index/polarizability parameters for 1–3 were found to be 1.63/5.87 × 10– 24 esu, 1.46/4.80 × 10– 24 esu, and 1.50/4.48 × 10– 24 esu, respectively. By considering the UV–Vis absorption parameters, the experimental refractive index, optical band gap, polarizability, optical conductivity, and third-order nonlinear optical susceptibility parameters for complexes 1–3 in methanol were examined. The maximum third-order NLO susceptibility values in the photon energies of 4.68, 4.21, and 5.25 eV were obtained at 51.65 × 10– 13, 51.42 × 10– 13, and 51.42 × 10– 13 esu, respectively. In short, detailed experimental and corresponding theoretical spectral and optical parameters for the synthesized complexes were investigated in terms of structure–property. The NLO results display that complex 1 may be a candidate for NLO material using in data storage, telecommunications, laser technology, etc. sectors in the future.
  • Küçük Resim
    Öğe
    Synthesis, DFT calculations, ?-glucosidase inhibitor activity, and docking studies on Schiff base metal complexes containing isothiocyanate
    (WILEY, 2023) Özge, Özgen; Avcı, Davut; Sönmez, Fatih; Tamer, Ömer; Dege, Necmi; Başoğlu, Adil; Atalay, Yusuf; Zengin Kurt, Belma
    Diabetes is one of the fastest growing global health crises of the 21st century. One of the current therapeutic approaches used in the treatment of diabetes involves the suppression of carbohydrate hydrolyzing enzymes such as ?-glucosidase. In this context, ?-glucosidase inhibitors are important in the treatment and prevention of diabetes. For this reason, new Schiff base complexes including isothiocyanate {[Cd(L1)2(NCS)2], (1), [Zn(L1)2(NCS)2], (2), [Cu (L1)2(NCS)2], (3), [Ag(L1)(NCS)2], (4), [Hg(L1)2(NCS)Cl], (5); L1: N-(pyridin- 2-ylmethylene)methanamine} were synthesized to investigate ?-glucosidase inhibitor potentials. The IC50 values of complexes 1–5 were found at 0.2376 ± 0.82 and 251.403 ± 2.54-?M range. Among these complexes, complex 5 has the highest ?-glucosidase inhibitor property. The spectral investigations for the complexes 1/2–5 characterized by XRD/LC-HRMS were performed by UV–Vis and FT–IR spectra. Furthermore, the TD-DFT/DFT calculations were fulfilled by using CAM-B3LYP and ?B97XD/6–311+G(d,p)//LanL2DZ levels to obtain optimum complex structures, spectral, linear and nonlinear optical properties for 1–5. According to obtained theoretical nonlinear optical results, complex 3 is a strong indicator in terms of microscopic nonlinear optical (NLO) properties. The docking studies of these complexes were examined to display the target protein interactions with these complexes.