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  • Küçük Resim
    Öğe
    Synthesis, crystal structure, hirshfeld surface analysis, DFT computations and molecular dynamics study of 2-(benzyloxy)-3-phenylquinoxaline
    (2020) Abad, Nadeem; Lgaz, Hassane; Atioğlu, Zeliha; Akkurt, Mehmet; T. Mague, Joel; Ismat, H. Ali; Chung, Min; Salghi, Rachid; Essassi, El Mokhtar; Ramli, Youssef
    Quinoxalines are regarded as a promising class of biologically active agents, and they constitute useful intermediates in organic synthesis. In this study, we report synthesis, single crystal X-ray diffraction, and computational investigations of the 2-(benzyloxy)-3-phenylquinoxaline (O-alkylated isomer). Single crystal X-ray diffraction investigations revealed that the quinoxaline unit is not entirely planar. In the crystal form, inversion-related molecules form dimers through slipped ?-stacking interactions between quinoxaline units. These are coupled together into chains extending along the c-axis direction by C–H···?(ring) interactions. Inspection of the Hirshfeld surface analysis revealed that H?H (48.8%), C?H/H?C (35.1%) and H?N/N?H (7.3%) are the main interactions that govern the crystal packing of the presented structure. The optimized geometry, Natural Bond Orbital (NBO), Fukui functions and all other structural and electronic features were calculated by using Density Functional Theory (DFT) at B3LYP employing 6–311++G(d,p) basis set. The HOMO and LUMO distribution showed a pronounced electronic density over the quinoxaline moiety. Computed NBO analysis explored the interactions as well as charge transfers among different orbitals and lone pairs occurring within the compound. Radial distribution functions (RDF) were calculated using molecular dynamics (MD) simulations to study interactions of water molecules with atoms of the title compound.
  • Küçük Resim
    Öğe
    Synthesis, structural characterization, Hirshfeld surface analysis and anti-corrosion on mild steel in 1M HCl of ethyl 2-(3-methyl-2-oxo-1,2-dihydroquinoxaline-1-yl)acetate
    (Elseiver, 2022) Missioui, Mohcine; Idrissi, Mohammed Bouziani; Benhiba, Fouad; Atioğlu, Zeliha; Akkurt, Mehmet; Oudda, Hassan; Mague, Joel T.; Essassi, El Mokhtar; Zarrouk, Abdelkader; Ramli, Youssef
    In the present work, a newly synthesized compound, named ethyl 2-(3-methyl-2-oxo-1,2- dihydroquinixalin-1-yl)acetate(EMOqA) was successfully synthesized and characterized using 1 H NMR, 13 C NMR and FTIR spectroscopy. Single-crystal X-ray crystallography was used to establish the molecular and crystal structure of EMOqA, and CrystalExplorer was used to perform Hirshfeld surface (HS) analyses. Its inhibition performance for mild steel (MS) in acidic medium 1 M HCl has been studied by utilizing a combination of experimental and computational methods. The electrochemical techniques were carried out by an electrochemical impedance spectroscopy (EIS), and polarization curves (PC) measurements. The EMOqA exhibits a high corrosion inhibition efficiency of 90.9% with 1 mM at 298 K. Adsorption of EMOqA on the mild steel surface followed the Langmuir isotherm. The polarization curves measure- ment illustrates the mixed type behavior of EMOqA. Density Functional Theory (DFT) calculations and Molecular Dynamics simulations(MDs) of EMOqA were used to get a better understanding of structural and electronic impacts on anticorrosion capabilities, as well as to envision interactions of the studied inhibitor with metal surface atoms and corrosive species.