A comprehensive study on molecular geometry, optical, HOMO-LUMO, and nonlinear properties of 1,3-diphenyl-2-propen-1-ones chalcone and its derivatives for optoelectronic applications: A computational approach
S. Omar, Mohd. Shkir, M. Ajmal Khan, Zubair Ahmad, S. AlFaify
Topics & Concepts
HyperpolarizabilityPolarizabilityHOMO/LUMOTime-dependent density functional theoryChalconeDipoleDensity functional theoryComputational chemistryMolecular orbitalBand gapMaterials scienceMoleculePolarizable continuum modelAtomic orbitalChemistryMolecular physicsChemical physicsPhysicsStereochemistryElectronOrganic chemistryOptoelectronicsQuantum mechanicsSolvationNonlinear Optical Materials ResearchSynthesis and biological activityChemical synthesis and pharmacological studies