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<p>This study examines the analysis of infrared, Raman, electronic spectral analysis, and <sup>1</sup>H, <sup>13</sup>C NMR spectra. Additionally, it investigates the features of NBO properties. A study was done to investigate the electronic transition and FMOs in the gas and different solvent phases like ethanol, DMSO, and H<sub>2</sub>O. Due to solvent influence, the gas phase MEP value is greater. This study investigates the intensity of the vibrational bands and basic vibrational frequencies (IR and Raman). The electrical properties particularly the energies of the LUMO and the HOMO were computed in the experiment using the TD-DFT technique by using various solvents. In addition, the study involved analyzing MEP, conducting NBO analysis, and determining thermodynamic properties. The <sup>1</sup>H and <sup>13</sup>C NMR in the molecule were approached using the GIAO technique and were then compared to the observed chemical shift. The topological analysis was calculated such as ELF, LOL, and RDG. Ultimately, the molecular docking calculations and drug-likeness properties were conducted following the five-rule criteria defined by Lipinski.</p>

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Synthesis, photoluminescence properties, solvent effect in molecular structure level, topology, and docking studies on Sulfa drug derivative

  • 期刊论文

  • 出版模式：

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  • 发表日期：

    2025年9月1日

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  • Natarajan Elangovan,
  • Sami A. Al-Hussain,
  • Saminathan Kayarohanam,
  • Ling Shing Wong,
  • Sobhi M. Gomha,
  • Sinouvassane Djearamane,
  • Magdi E. A. Zaki

摘要

This study examines the analysis of infrared, Raman, electronic spectral analysis, and 1H, 13C NMR spectra. Additionally, it investigates the features of NBO properties. A study was done to investigate the electronic transition and FMOs in the gas and different solvent phases like ethanol, DMSO, and H2O. Due to solvent influence, the gas phase MEP value is greater. This study investigates the intensity of the vibrational bands and basic vibrational frequencies (IR and Raman). The electrical properties particularly the energies of the LUMO and the HOMO were computed in the experiment using the TD-DFT technique by using various solvents. In addition, the study involved analyzing MEP, conducting NBO analysis, and determining thermodynamic properties. The 1H and 13C NMR in the molecule were approached using the GIAO technique and were then compared to the observed chemical shift. The topological analysis was calculated such as ELF, LOL, and RDG. Ultimately, the molecular docking calculations and drug-likeness properties were conducted following the five-rule criteria defined by Lipinski.