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  • [ X ]
    Öğe
    Synthesis, Spectroscopic Characterization, Single-Crystal Structure, Hirshfeld Surface Analysis, and Antimicrobial Studies of 3-Acetoxy-2-methylbenzoic Anhydride
    (Amer Chemical Soc, 2022) Cakmak, Sukriye; Kansiz, Sevgi; Azam, Mohammad; Veyisoglu, Aysel; Yakan, Hasan; Min, Kim
    We report a novel anhydride derivative, 3-acetoxy-2-methylbenzoic anhydride (AMA), obtained from the interaction of 3-acetoxy-2-methylbenzoyl chloride with 3-acetoxy-2-methylbenzoic acid. The synthesized compound was characterized by elemental analysis, IR, H-1 NMR, and C-13 NMR spectroscopic studies and single-crystal X-ray crystallography which revealed the crystallization of AMA as monoclinic with space group P2(1)/c. A Hirshfeld surface analysis was performed to record various intermolecular interactions, indicating the stabilization of the AMA structure by the intermolecular weak C-H center dot center dot center dot O hydrogen bonds and pi center dot center dot center dot pi interactions. The title compound was screened for antibacterial and antifungal activities using a serial dilution technique under aseptic conditions. The results indicate that the title compound has significant antibacterial properties but showed no antifungal behavior.
  • [ X ]
    Öğe
    Synthesis, structural studies, Hirshfeld surface analysis, and molecular docking studies of a thiophene-based Schiff base compound
    (Elsevier, 2022) Kansiz, Sevgi; Azam, Mohammad; Basili, Taskin; Meral, Seher; Aktas, Feyzi Alkim; Yesilbag, Semanur; Min, Kim
    A novel nitrothiophene derivative, (( Z )- N -(4-nitrophenyl)-1-(5-nitrothiophen-2-yl)ethan-1-imine, NNPEI, was synthesized by a condensation reaction and characterized by FT-IR, UV-Vis., 1 H-NMR and 13 C-NMR spectroscopy, and single-crystal X-ray crystallography. The structure was further confirmed by theoretical studies using the DFT/B3LYP method with LanL2Z basis set. The experimental results agree well with the findings of theoretical studies. The chemical reactivity and kinetic stability of molecular compounds are determined using the molecular frontier orbitals, HOMO and LUMO. Hirshfeld surface analysis was used to measure different interactions, revealing that the main contributions to the crystal packing come from the interactions O ...H/H ...O (42%), C ...H/H ...C (9.5%), H ...H (8.9%), S ...H/H ...S (7.9%) and N ...H/H ...N (6.3%). Furthermore, molecular docking was used to investigate the binding interactions between MCL1 and NNPEI to choose possible conformation.