Photophysical properties of (E)-4-((1-phenylethylidene)amino)-N-(pyrimidin-2-yl) benzenesulfonamide; synthesis,characterization, wavefunction and docking studies |
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| Institution: | 1. Department of Physics, Urumu Dhanalakshmi College, Bharathidasan University, Tiruchirappalli, Tamilnadu, India;2. Department of Physics, Nehru Memorial College, Puthanampatti, Bharathidasan University, Tiruchirappalli, Tamilnadu, India;3. Department of Physics, Government Arts College, Bharathidasan University, Tiruchirappalli, Tamilnadu, 620022, India;4. Department of Chemistry, St Berchmans College Autonomous, Mahatma Gandhi University, Changanassery, Kerala, 686101, India;5. Department of Mechanical Engineering, University Centre for Research & Development, Chandigarh University, Gharuan, Mohali, Punjab, India;6. Department of Chemistry, King Fahd University of Petroleum and Minerals, Dhahran, 31261, Saudi Arabia |
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| Abstract: | The (E)-4-((1-phenylethylidene)amino)-N-(pyrimidin-2-yl) benzenesulfonamide (ACEDA) were synthesized and characterized by the Infrared, UV–Visible, and NMR analysis. Using density functional theory, the current work is a set of theoretical studies on ACEDA. The compound molecular structure and geometry were defined using DFT. Topological studies, like ELF, LOL, ALIE, and RDG studies, were done with the Multiwfn-3.8 to find the main binding areas and weak interactions in the molecule. Using the IEFPCM solvation model were used to study the calculated UV–Visible spectrum. The HOMO-LUMO, MEP, and NLO properties were carried out using DFT/B3LYP/cc-pVDZ basis set. The NBO calculations are used to study how charges move between and within the molecule and stability of this molecule. A pharmacological analysis is done using online tool like Swiss-ADME, to see if the molecule could be potential drug candidate; this evaluation looks at the drug-likeness, ADME and eco-friendly toxicity properties of the ACEDA molecule. Auto-dock suite and Discovery studio Visualizer are used to do molecular docking. |
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| Keywords: | Synthesis DFT Quantum chemical Molecular docking HOMO-LUMO |
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