The role of excited-state character, structural relaxation, and symmetry breaking in enabling delayed fluorescence activity in push–pull chromophores
Patrick Kimber, Pooja Goddard, Iain A. Wright, Felix Plasser
Abstract
state. The adiabatic singlet-triplet gaps thus obtained depend strongly on the range separation parameter used in the hybrid density functional calculations. More generally, this work highlights intricate differences present between singlet and triplet excited state wavefunctions and the challenges in describing them accurately.
Topics & Concepts
Excited stateChromophoreSinglet stateWave functionAb initioMolecular physicsSymmetry breakingDensity functional theoryChemistryAtomic orbitalTriplet stateAcceptorIntersystem crossingHybrid functionalRelaxation (psychology)Atomic physicsComputational chemistryPhysicsQuantum mechanicsPhotochemistryElectronOrganic chemistrySocial psychologyPsychologyOrganic Light-Emitting Diodes ResearchPhotochemistry and Electron Transfer StudiesLuminescence and Fluorescent Materials