Influence of End-Capped Modifications in the Nonlinear Optical Amplitude of Nonfullerene-Based Chromophores with a D−π–A Architecture: A DFT/TDDFT Study
Muhammad Khalid, Maryam Zafar, Shabbir Hussain, Muhammad Adnan Asghar, Rasheed Ahmad Khera, Muhammad Imran, Frage Abookleesh, Muhammad Akram, Aman Ullah
Abstract
. This theoretical framework reveals that structural customization with different acceptor units plays a significant role in obtaining attractive NLO materials for optoelectronic applications.
Topics & Concepts
HyperpolarizabilityNatural bond orbitalTime-dependent density functional theoryBathochromic shiftHOMO/LUMOMolecular orbitalDensity functional theoryPolarizabilityChromophoreSolvatochromismChemistryComputational chemistryPolarizable continuum modelDipoleBand gapMaterials scienceChemical physicsMolecular physicsPhotochemistryPhysicsMoleculeSolvationOptoelectronicsOpticsOrganic chemistryFluorescenceNonlinear Optical Materials ResearchChemical synthesis and pharmacological studiesSynthesis and Properties of Aromatic Compounds