Computational investigation of bioactive 2,3-diaryl quinolines using DFT method: FT- IR, NMR spectra, NBO, NLO, HOMO-LUMO transitions, and quantum-chemical properties
Shashi Janeoo, Reenu Reenu, Amandeep Saroa, Rakesh Kumar, Harminder Kaur
Topics & Concepts
Natural bond orbitalHOMO/LUMOChemistryBasis setPolarizabilityComputational chemistryChemical shiftDelocalized electronAtomic orbitalDensity functional theoryAntibonding molecular orbitalPhysical chemistryMoleculeOrganic chemistryElectronPhysicsQuantum mechanicsStructural and Chemical Analysis of Organic and Inorganic CompoundsNonlinear Optical Materials ResearchSynthesis of heterocyclic compounds