Synthesis and DFT computations on structural, electronic and vibrational spectra, RDG analysis and molecular docking of novel Anti COVID-19 molecule 3, 5 Dimethyl Pyrazolium 3, 5 Dichloro Salicylate
X.D. Divya Dexlin, J.D. Deephlin Tarika, S. Madhan Kumar, A. Mariappan, T. Joselin Beaula
Topics & Concepts
Natural bond orbitalChemistryComputational chemistryMoleculeDocking (animal)Basis setLipinski's rule of fiveRaman spectroscopyDensity functional theoryOrganic chemistryBiochemistryNursingOpticsGenePhysicsIn silicoMedicineNonlinear Optical Materials ResearchSynthesis and biological activityComputational Drug Discovery Methods