Enhanced inverted singlet-triplet gaps in azaphenalenes and non-alternant hydrocarbons
CHEMICAL COMMUNICATIONS(2024)
摘要
Inverted singlet-triplet gaps may lead to novel molecular emitters if a rational design approach can be achieved. We uncover a substituent strategy that enables tuning of the gap and succeed in inducing inversion in near-gapless molecules. Based on known inverted-gap emitters, we design substituted analogs with even more negative singlet-triplet gaps than in the parent systems. The inversion is lost if the reverse substituent-strategy is used. We thus demonstrate a definite set of conceptual design rules for inverted gap molecules. A substituent-based design strategy induces and enhances inversions in the excited state singlet-triplet gaps in a wide range of potential organic light-emitting molecules.
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