A theoretical approach towards designing of banana shaped non-fullerene chromophores using efficient acceptors moieties: exploration of their NLO response properties
Muhammad Khalid, Samran Naseer, Muhammad Tahir, Iqra Shafiq, Khurram Shahzad Munawar, Sara Figueirêdo de Alcântara Morais, Ataualpa Albert Carmo Braga
Topics & Concepts
HyperpolarizabilityNatural bond orbitalPolarizabilityHOMO/LUMOChromophoreBand gapMaterials scienceMolecular orbitalBasis setAcceptorElectron affinity (data page)Density functional theoryMoleculeFullereneComputational chemistryPhysical chemistryChemistryPhotochemistryPhysicsOptoelectronicsOrganic chemistryCondensed matter physicsNonlinear Optical Materials ResearchNonlinear Optical Materials StudiesChemical synthesis and pharmacological studies