Tuning the Computational Evaluation of Spectroscopic, ELF, LOL, NCI analysis and Molecular Docking of Novel Anti COVID-19 Molecule 4-Dimethylamino Pyridinium 3, 5-Dichlorosalicylate
J.D. Deephlin Tarika, X.D. Divya Dexlin, S. Madhankumar, D. Deva Jayanthi, T. Joselin Beaula
2021Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy79 citationsDOIOpen Access PDF
Topics & Concepts
Natural bond orbitalMoleculePyridiniumChemistryFukui functionComputational chemistryDensity functional theoryDelocalized electronMolecular orbitalElectrophileChemical shiftDocking (animal)Covalent bondCarbon-13 NMRStereochemistryPhysical chemistryOrganic chemistryNursingCatalysisMedicineNonlinear Optical Materials ResearchSynthesis and biological activityComputational Drug Discovery Methods