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    Structural, Bioactivity, Molecular Docking, Spectroscopic and Electronic Properties of a Synthesized Meldrum's Acid Derivative
    (Wiley-V C H Verlag Gmbh, 2021) Gokce, Halil; Alpaslan, Gokhan; Kaya, Serdal; cakir, Nezaket
    The molecular structure, tautomeric forms (enol and keto), spectroscopic and electronic properties of a synthesized Meldrum's acid derivative were studied by using the experimental (SCXRD, FT-IR, NMR and UV) and computational (DFT/B3LYP/6-311++G(d,p) level) methods. Hirshfeld surface analysis were used to investigate the presence of inter-molecular interactions within crystal packing. The biological activity, drug-likeness and interactions between the target protein and the ligand compound were studied by in silico ADME and molecular docking methods. The non-linear optical (NLO) activity of the compound was determined with static computations of dipole moment, polarizability and first-order hyperpolarizability values. Thermo-chemical features were theoretically analyzed for both enol forms. Comparatively with the experimental vibrational frequencies, detailed assignments and interpretations of the computed harmonic vibrational wavenumbers were carried out in PED. The certain structural form at the room temperature of the compound was analyzed by H-1- and C-13-NMR chemical shift studies. The UV, HOMO and LUMO analyses were studied to research electronic properties of the compound. The nature, structure and existence of the hyper-conjugative interaction for the O-H...O intra-molecular hydrogen bonding in two enolic forms were investigated with Natural Bond Orbital (NBO) analysis. The reactive sites were obtained from atomic charges and Molecular Electrostatic Potential (MEP) map.
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    Structural, spectroscopic, and theoretical investigations of (E)-methyl-3-(3,5-di-tert-butyl-2-hydroxybenzylideneamino)-4-methylbenzoate
    (Wiley-V C H Verlag Gmbh, 2021) Bingol Alpaslan, Yelda; Gokce, Halil; Macit, Mustafa; Kaya, Serdal; Alpaslan, Gokhan
    A novel Schiff base ((E)-methyl-3-(3,5-di-tert-butyl-2-hydroxybenzylideneamino)-4-methylbenzoate (MDM), C24H31NO3) at phenol-imine form with the O-HMIDLINE HORIZONTAL ELLIPSISN intra-molecular hydrogen bond was synthesized. Its structural and spectroscopic characterizations were performed by using experimental (single crystal X-ray diffraction, Fourier transform infrared [FT-IR], NMR chemical shift, and UV-vis spectroscopies) and theoretical (DFT/B3LYP/6-311+G[2d,p] computational level) methods. X-ray diffraction investigation shows that the MDM crystallized in phenol-imine form with O-HMIDLINE HORIZONTAL ELLIPSISN intra-molecular hydrogen bond. Detailed investigations of the presence and nature of the inter-molecular contacts within solid state crystal packing form of MDM were examined by Hirshfeld surface analysis. The intra-molecular electronic transitions in the compound were investigated and determined by UV-vis electronic absorption wavelengths and FMOs analyses. The structural, vibrational, and NMR chemical shift analyses of azomethine (-CH(sic)N-) and phenolic hydroxyl (-OH) groups in MDM supported its phenol-imine structural formation.