Publication | Open Access
Revealing resonance effects and intramolecular dipole interactions in the positional isomers of benzonitrile-core thermally activated delayed fluorescence materials
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2019
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EngineeringTheoretical Inorganic ChemistryComputational ChemistryChemistryElectronic StructureResonance EffectsQuantum MaterialsTadf PerformanceThermally Activated Delayed FluorescencePhotophysical PropertyMolecular SpectroscopyBiophysicsPhotochemistryPhysicsPhysical ChemistryQuantum ChemistryIntramolecular Dipole InteractionsDmac–bzn Positional IsomersExcited State PropertyNatural SciencesApplied PhysicsDelayed Fluorescence MaterialsThrough-space Dipole Interaction
Rather than donor–acceptor dihedral angles, the TADF performance of DMAC–BZN positional isomers is instead controlled by differences in acceptor strength arising from π-system electron density – along with a through-space dipole interaction.
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