Investigating functional performance and substituent effect in modelling molecular structure, UV-visible spectra, and optical properties of D-π-A conjugated organic dye molecules: a DFT and TD-DFT study
Garima Chanana, Kriti Batra
Topics & Concepts
Density functional theoryPolarizabilityAzobenzeneTime-dependent density functional theoryMoleculeHOMO/LUMOHybrid functionalChemistryExcited stateMolecular orbitalComputational chemistryTransition dipole momentMaterials sciencePhotochemistryAtomic physicsOrganic chemistryPhysicsPhotochromic and Fluorescence ChemistryPhotochemistry and Electron Transfer StudiesLuminescence and Fluorescent Materials