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      https://www.ias.ac.in/article/fulltext/jcsc/131/10/0106

    • Keywords

       

      Quinoxalinones; 1,4-benzoxazin-2-ones; vibrational analysis; corrosion inhibition; simulated 13C and 1H spectra.

    • Abstract

       

      The selected quinoxalinones and benzoxazinones derivatives, synthesized in our laboratory earlier, were explored by spectroscopic techniques (UV-Vis, IR, Raman and NMR) and theoretical study (DFT calculations). In order to understand the electronic properties of these compounds, the theoretical UV spectra have been investigated by TDDFT/B3LYP method with 6-311+G(d,p) basis set in ethanol as a solvent. For all compounds, the absorption of UV radiation with a wavelength around 415 nm with an oscillator strength f = 0.90 induces the intramolecular electronic transition (n→p*). The frontiers molecular orbitals are calculated, and contributions of the electronic transitions are determined. Also, we did quantumchemical calculations to investigate the corrosion inhibition properties of these molecules. The vibrational analysis was performed at the B3LYP/6-311+G(d,p) level of theory in vacuo. Obtained results are in very good agreement with experimental data. The calculated 13C NMR shifts in all cases are in good-to-excellent agreement. Also, 1H NMR predicted shifts are comparable with experimental results, but there are some deviations (for N–H shifts) probably as a consequence of intramolecular interactions.

    • Author Affiliations

       

      JELENA PETRONIJEVIC1 NENAD JOKSIMOVIC1 ZORICA BUGARCIC1 ELVIRA ÐURÐIC2 NENAD JANKOVIC1

      1. Department of Chemistry, Faculty of Science, University of Kragujevac, Radoja Domanovic´a 12, Kragujevac 34000, Serbia
      2. Department of Physics, Faculty of Science, University of Novi Sad, Trg Dositeja Obradovica 4, Novi Sad 21000, Serbia
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    • Supplementary Material

       
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