Three novel Cu(II), Cd(II) and Cr(III) complexes of 6−Methylpyridine−2−carboxylic acid with thiocyanate: Synthesis,crystal structures,DFT calculations,molecular docking and α-Glucosidase inhibition studies

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.     

Crystal and Molecular Structure of 3,5-Diphenyl-4,5-dihydro-2-phenylcarboxamide-1H-pyrazole

Crystal structure of the title compound C₂₂H₁₉N₃O is determined by single crystal X-ray diffraction (sp. gr. P2₁/c, Z = 4). The molecule as a whole, is not planar: phenyl cycles are rotated relative to the plane of pyrazole ring. N?H···N intramolecular hydrogen bond forms five-membered ring fused to pyrazole ring. There are also intramolecular C?H···O and C?H···π interactions. Intermolecular C?H···O hydrogen bond links the molecules into a C(7) chain along the a axis. The crystal structure is stabilized also by C–H···π and π···π intermolecular hydrogen bonds.     

Crystal and Molecular Structure of <Emphasis Type="Italic">N</Emphasis>-(Phenylthio)phthalimide

The title compound N-(Phenylthio)phthalimide has been synthesized and characterized by FT-IR, NMR, and X-ray single-crystal determination. The compound crystallizes in the triclinic sp. gr. \(P\bar 1\) with Z = 2. The title compound is not planar. The dihedral angle between the phthalimide and phenyl ring systems is 77.41(8)°. The crystal structure is stabilized by intermolecular π...π and C–H...π interactions.     

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

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.     

Modelling effects of degree of crystallinity on mechanical behavior of semicrystalline polymers

Viscoplasticity theory based on overstress (VBO) which is one of the unified state variable theories is extended to account for crystallinity ratio () on mechanical behavior of semicrystalline polymers. The modifications on VBO are done considering the semicrystalline polymeric materials somewhat as a composite material since it consists of amorphous and crystalline phases. Amorphous and crystalline phase resistances are arranged in two different analog models: amorphous stiffness and flow are in parallel and series with crystalline phase. Apart from many existing work in the literature, not only uniaxial loading are modeled but also creep and relaxation behaviors are simulated for a hypothetical material. It is shown that when amorphous and crystalline phase resistances acting in parallel are considered in the model, creep, relaxation and uniaxial loading and unloading behaviors can be simulated well using the modified VBO. In addition, uniaxial compression loading and unloading behavior of highly crosslinked ultra-high molecular weight polyethylene (UHMWPE) and creep behavior of polytetrafluoroethylene (PTFE) with different crystallinity ratios are simulated using the proposed VBO model where amorphous and crystalline phases are parallel. Simulation results are compared to the experimental data by Kurtz et al. (2002) and Sun et al. (2005) [Kurtz, S.M., Villarragaa, M.L., Herra, M.P., Bergström, J.S., Rimnacc, C.M., Edidin, A.A., 2002. Thermomechanical behavior of virgin and highly crosslinked ultra-high molecular weight polyethylene used in total joint replacements. Biomaterials 23, 3681–3697; Sun, H., Cooke, R. S., Bates, W. D., Wynne, K.J., 2005. Supercritical CO₂ processing and annealing of polytetrafluoroethylene (PTFE) and modified PTFE for enhancement of crystallinity and creep resistance. Polymer 46, 8872–8882] respectively and good match with experimental data is obtained.     

Molecular and crystal structure of 2-{(<Emphasis Type="Italic">E</Emphasis>)-[(4-Methylphenyl)imino]methyl}-4-nitrophenol: A redetermination

The crystal structure of the title compound, C₁₄H₁₂N₂O₃, was recently determined as a mixture of its neutral (OH containing) and zwitterionic (NH containing) forms, in a 0.60 (4): 0.40 (4) ratio using the X-ray determination. In this study, the title compound has been characterized by FT-IR and X-ray diffraction. The redetermination showed that the title compound has only enol (OH) form because of lack of the NH stretching vibration in FT-IR spectrum. In addition, the molecular structure and tautomerism of the title compound have been discussed.     

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

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.     

Tri-nuclear phthalocyanine complexes carrying N/O donor ligands as hydrogen peroxide catalysts,and their bleaching activity measurements by an online spectrophotometric method

A phthalocyanine (4) with four salicylhydrazone ligating groups that are directly linked through oxygen bridges to the macrocyclic core has been synthesized by condensation of tetrakis(4-formylphenoxy)phthalocyaninato zinc(II) (3) with salicylhydrazine. Salicylhydrazine was crystallized in methanol during the synthetic procedure. The crystal structure has triclinic space group P-1 with a = 5.8292(6) Å, b = 7.3039(7) Å, c = 17.9798(18) Å, α = 84.272(8)°, β = 89.184(8)°, γ = 81.469(8)°, and Z = 4. Intramolecular O–H?O and intermolecular O–H?O, N–H?N, N–H?O hydrogen bonds were determined in the crystal structure. In addition, there is a weak C–H?π interaction. Complexation on the periphery to yield tri-nuclear Zn(II)Pcs (5–7) was performed through the reaction of a Schiff base-substituted phthalocyanine (4) with MnCl₂·4H₂O, CoCl₂·6H₂O, or Ni(OAc)₂ salts. Fourier transform infrared, ¹H NMR, ¹³C NMR, UV–Vis, ICP-OES (inductively coupled plasma optical emission spectroscopy), mass spectroscopies, and elemental analyses were applied to characterize the prepared compounds. Bleach catalyst activity of the prepared phthalocyanine complexes (5–7) was examined by the degradation of morin and curcumin, respectively. The catalysts had better activity for color removing in solutions at ambient temperature than to that of tetraacetylethylenediamine (TAED).     

AlGaN-based high-performance metal–semiconductor–metal photodetectors

Design, structure growth, fabrication, and characterization of high performance AlGaN-based metal–semiconductor–metal (MSM) photodetectors (PD) are reported. By incorporating AlN nucleation and buffer layers, the leakage current density of GaN MSM PD was reduced to 1.96 × 10⁻¹⁰ A/cm² at a 50 V bias, which is four orders of magnitude lower compared to control devices. A 229 nm cut-off wavelength, a peak responsivity of 0.53 A/W at 222 nm, and seven orders of magnitude visible rejection was obtained from Al_0.75Ga_0.25N MSM PD. Two-color monolithic AlGaN MSM PD with excellent dark current characteristics were demonstrated, where both detectors reject the other detector spectral band with more than three orders of magnitude. High-speed measurements of Al_0.38Ga_0.62N MSM PD resulted in fast responses with greater than gigahertz bandwidths, where the fastest devices had a 3-dB bandwidth of 5.4 GHz.