Enriching NLO efficacy <i>via</i> designing non-fullerene molecules with the modification of acceptor moieties into ICIF2F: an emerging theoretical approach
Muhammad Khalid, Muhammad Nadeem Arshad, Shahzad Murtaza, Iqra Shafiq, Muhammad Haroon, Abdullah M. Asiri, Sara Figueirêdo de Alcântara Morais, Ataualpa Albert Carmo Braga
Abstract
e.s.u.) than other derivatives and NFAR1. Subsequently, the present study depicted the significance of utilizing different non-fullerene (NF)-based acceptor moieties to achieve the promising NLO material. This computational study may lead towards new plausible pathways for researchers to design potent NLO substances for impending hi-tech applications.
Topics & Concepts
HyperpolarizabilityPolarizabilityFullereneNatural bond orbitalAcceptorMoleculeComputational chemistryDensity functional theoryBand gapChemistryMaterials sciencePhotochemistryChemical physicsOrganic chemistryOptoelectronicsPhysicsCondensed matter physicsNonlinear Optical Materials ResearchChemical synthesis and pharmacological studiesNonlinear Optical Materials Studies