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  • [ X ]
    Öğe
    Crystal structure, spectroscopic (FT-IR, 1H and 13C NMR) characterization and density functional theory calculations on Ethyl 2-(dichloromethyl)-4-methyl-1-phenyl-6-thioxo-1,6-dihydropyrimidine-5-carboxylate
    (Elsevier, 2018) Pekparlak, A.; Tamer, O.; Kanmazalp, S. D.; Berber, N.; Arslan, M.; Avci, D.; Dege, N.
    A multicomponent reaction between ethyl 3-aminocrotonate, phenyl isothiocyanates, 2,2-dichloroacetyl chloride and to give 6-thioxo-1,6-dihydropyrimidine-5-carboxylate. This one-pot, three-component condensation took place under mild conditions in THF/CH3CN at 50 degrees C. The crystal structure of the synthesized molecule was elucidated by X-ray diffraction crystallography. The FT-IR, H-1 and C-13 NMR spectra for Ethyl 2-(dichloromethyl)-4-methyl-1-phenyl-6-thioxo-1,6-dihydropyrimidine-5-carboxylate have been experimentally recorded. The molecular geometry, vibrational frequencies and NMR chemical shifts for the title molecule have been calculated by using the B3LYP level of density functional theory method with 6-311++G(d,p) basis set. The obtained data demonstrated that DFT/B3LYP level can reproduce the experimental results. The computed vibrational frequencies provided a detailed assignment of molecular vibrations associated with each of the experimental bands observed. Additionally, nonlinear optical (NLO) properties and molecular electrostatic potential (MEP) have been evaluated by using B3LYP level in conjunction with 6-311++G(d,p) basis set. (C) 2018 Elsevier B.V. All rights reserved.
  • [ X ]
    Öğe
    Synthesis, crystal structure, spectroscopic (FT-IR, 1H and 13C NMR) and nonlinear optical properties of a novel potential HIV-1 protease inhibitor
    (Elsevier B.V., 2020) Pekparlak, A.; Tamer, Ö.; Kanmazalp, S.D.; Berber, N.; Arslan, M.; Avcı, D.; Dege, N.
    A multicomponent reaction between ethyl 3-aminocrotonate, amonium isothiocyanates and 2,2-dichloroacetyl chloride gives diethyl 6,6-disulfanediylbis(2-(dichloromethyl)-4-methylpyrimidine- 5-carboxylate) compound. X-ray diffraction method was used for structural characterization of the title compound. FT-IR, UV-Vis, 1H and 13C NMR spectra have been used to make spectroscopic characterization. Density functional theory (DFT) has been used to calculate the optimized geometry, IR, UV-Vis and NMR spectra, HOMO and LUMO energies as well as nonlinear optical (NLO) properties of the title molecule. Finally, molecular docking study was performed to evaluate the interaction mechanism of Diethyl 6,6?-disulfanediylbis(2-(dichloromethyl)-4-methylpyrimidine-5-carboxylate) to bind to the HIV-1 Protease 1HSG receptor. © 2020 Elsevier B.V.