Synthesis, photoluminescence properties, solvent effect in molecular structure level, topology, and docking studies on Sulfa drug derivative Article Swipe
YOU?
·
· 2025
· Open Access
·
· DOI: https://doi.org/10.1038/s41598-025-16530-3
· OA: W4413878673
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.
