Molecular docking, experimental FT-IR spectra, UV–Vis spectra, vibrational analysis, electronic properties, Fukui function analysis of a potential bioactive agent – Proflavine
Anoop Kumar Pandey, Divyanshi Shukla, Vijay Narayan Mishra, Vijay Singh, Oval Yadav, Apoorva Dwivedi
Topics & Concepts
Natural bond orbitalChemistryHyperpolarizabilityDensity functional theoryIntermolecular forceIntramolecular forceMolecular orbitalComputational chemistryHOMO/LUMOBasis setMoleculeProflavineHydrogen bondPhysical chemistryStereochemistryOrganic chemistryBiochemistryDNAPolarizabilityNonlinear Optical Materials ResearchFree Radicals and AntioxidantsStructural and Chemical Analysis of Organic and Inorganic Compounds