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Avcı Davut Altürk Sümeyye Sönmez Fatih Tamer Ömer Başoğlu Adil Atalay Yusuf Zengin Kurt Belma Dege Necmi 《Molecular diversity》2021,25(1):171-189
Molecular Diversity - The World Health Organization (WHO) report shows that diabetes mellitus (DM) will be one of the ten deadly diseases in the near future. The best way to prevent DM is to... 相似文献
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The direct molecular structure implementations of the gage-including atomic orbital (GIAO), individual gages for atoms in
molecules (IGAIM) and continuous set of gage transformations (CSGT) methods for calculating nuclear magnetic shielding tensors
at both the Hartree-Fock (HF) and density functional (B3LYP) levels of theory with 6-31G(d), 6-311G(d), 6-31++G(d,p), 6-311++G(d,p),
and 6-311++G(df,pd) basis sets are presented. Dependence on the 1H and 13C NMR chemical shifts on the choice of method and basis set have been investigated. Also, these chemical shifts of 2-aryl-1,3,4-oxadiazoles
5a–g have been performed related to dihedral angles (C4–C3–C2–O) of two conformers. The optimized molecular geometries and 1H and 13C chemical shift values of 2-aryl-1,3,4-oxadiazoles 5a–g in the ground state have been obtained. The linear correlation coefficients of 13C NMR chemical shifts for these molecules were given. The new nuclear magnetic shielding tensors of tetramethylsilane (TMS)
were calculated. The data of 2-aryl-1,3,4-oxadiazole derivatives display significant molecular structure and NMR analysis.
Also, these provide the basis for future design of efficient materials having the 1,3,4-oxadiazole core. 相似文献
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Davut Avcı Sümeyye Altürk Fatih Sönmez Ömer Tamer Adil Başoğlu Yusuf Atalay Belma Zengin Kurt Necmi Dege 《Tetrahedron》2018,74(50):7198-7208
Novel complexes of 6?methylpyridine?2?carboxylic acid and thiocyanate {[Cu(NCS)(6-mpa)2], (1); [Cd(NCS)(6-mpa)]n, (2); [Cr(NCS)(6-mpa)2·H2O], (3)} were synthesized, and their structures were characterized by XRD analysis, FT–IR and UV–Vis spectroscopic techniques. The inhibitory activities of the synthesized complexes (1–3) on α-glucosidase were determined by using genistein reference compound. Furthermore, the optimized geometry and vibrational harmonic frequencies for the complexes 1–3 were obtained by DFT/HSEh1PBE/6–311G(d,p)/LanL2DZ level. Electronic spectral properties were examined by using TD-DFT/HSEh1PBE/6–311G(d,p)/LanL2DZ level with CPCM model. Additionally, major contributions to the electronic transitions were determined via Swizard program. The refractive index, linear optical and non?nonlinear optical parameters of the complexes 1–3 were investigated at HSEh1PBE/6–311G(d,p) level. The docking studies of the complexes 1–3 to the binding site of the target protein (the template structure S. cerevisiae isomaltase are fulfilled. Lastly, natural bond orbital analysis was used to investigate inter- and intra-molecular bonding and interaction among bonds. 相似文献
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Davut Avc Sümeyye Altürk Fatih Snmez
mer Tamer Adil Baolu Yusuf Atalay Belma Zengin Kurt Necmi Dege 《应用有机金属化学》2019,33(7)
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. 相似文献
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Davut Avc Sümeyye Altürk Fatih Snmez
mer Tamer Adil Baolu Yusuf Atalay Belma Zengin Kurt Dilek
ztürk Necmi Dege 《应用有机金属化学》2019,33(3)
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. 相似文献
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The molecular hyperpolarizability of some donor–acceptor oxadiazoles was investigated using ab initio methods. Ab initio optimizations
were performed at the Hartree-Fock level using different basis sets, starting with the minimal basis set, and then split valence
sets. The first hyperpolarizabilities were calculated at the Hartree-Fock level employing the corresponding basis sets using
Gaussian 98W. In general, the first hyperpolarizability is dependent on the choice of method and basis set. In order to understand
this phenomenon in the context of molecular orbital picture, we examined the molecular HOMOs and molecular LUMOs generated
via HF/6-31G level. It has also been calculated the polarizability, anisotropy of polarizability and ground state dipole moment
of all the molecules. Several of these oxadiazoles display significant second-order molecular nonlinearity, β(8.57–195.05 × 10−30 esu) and provide the basis for future design of efficient nonlinear optical materials having the oxadiazole core. 相似文献
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Optics and Spectroscopy - In this study, the methylene bis(dithiobenzoate) molecule, (C15H12S4), as a bioactive molecule has been subjected to quantum chemical computations using density functional... 相似文献
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Davut Avcı Sümeyye Altürk Fatih Sönmez Ömer Tamer Adil Başoğlu Yusuf Atalay Belma Zengin Kurt Necmi Dege 《应用有机金属化学》2020,34(4):e5412
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. 相似文献