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Comparative spectral (FT-IR, FT-Raman, UV) investigations, HOMO–LUMO, NBO and in-silico docking analysis of Nikethamide, niazid and 2-Mercaptonicotinic acid

G. Karpagakalyaani, J. Daisy Magdaline, T. Chithambarathanu

2021Journal of Molecular Structure32 citationsDOI

Topics & Concepts

Natural bond orbitalChemistryHOMO/LUMODensity functional theoryDocking (animal)Computational chemistryRaman spectroscopyBasis setQuantitative structure–activity relationshipBand gapPhysical chemistryStereochemistryMoleculeOrganic chemistryQuantum mechanicsNursingMedicineOpticsPhysicsNonlinear Optical Materials ResearchSynthesis and biological activityComputational Drug Discovery Methods
Comparative spectral (FT-IR, FT-Raman, UV) investigations, HOMO–LUMO, NBO and in-silico docking analysis of Nikethamide, niazid and 2-Mercaptonicotinic acid | Litcius