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      https://www.ias.ac.in/article/fulltext/jcsc/129/09/1469-1481

    • Keywords

       

      Oxyma; sulfonate ester; X-ray crystallography; TD-DFT; NLO; NBO.

    • Abstract

       

      Three oxyma sulfonate esters were prepared using dichloromethane-water (two-phase method) in the presence of sodium carbonate for scavenging HCl. The products were characterized by FT-IR, NMR (¹H and ¹³C), UV-Vis spectra and elemental analysis. X-ray single crystal diffraction experiments proved the molecular structures of three esters. Their molecular structures were also calculated using DFT/B3LYP method. The optimized structures agreed well with the X-ray structures. Time-dependent density functional theory (TDDFT)was used to assign the electronic absorption bands observed experimentally. Pyridine derivative showed two bands at shorter λmax compared to the others, both experimentally and theoretically. The NMR chemical shifts were computed for protons and carbons using GIAO method, which correlated well with the experimental data. Natural charges, dipole moments and chemical reactivity of these molecules, as well as their non-linear optical activity, were computed and compared.

    • Author Affiliations

       

      SAIED M SOLIMAN1 2 HAZEM A GHABBOUR3 4 SHERINE N KHATTAB2 MOHAMMED R H SIDDIQUI5 AYMAN EL-FAHAM2 5

      1. Department of Chemistry, Rabigh College of Science and Art, King Abdulaziz University, P.O. Box 344, Rabigh 21911, Saudi Arabia
      2. Department of Chemistry, Faculty of Science, Alexandria University, P.O. Box 426, Ibrahimia, Alexandria 21321, Egypt
      3. Department of Pharmaceutical Chemistry, College of Pharmacy, King Saud University, Riyadh 11451, Saudi Arabia
      4. Department of Medicinal Chemistry, Faculty of Pharmacy, University of Mansoura, Mansoura 35516, Egypt
      5. Department of Chemistry, College of Science, King Saud University, P. O. Box 2455, Riyadh 11451, Saudi Arabia
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    • Supplementary Material

       
  • Journal of Chemical Sciences | News

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