Abstract
The near-unity triplet quantum yield of photoexcited carbonyl functionalized pyrenes is theoretically investigated. The estimated energetics of singlet-triplet manifolds and relevant spin-orbit coupling parameters strongly suggest triplet state formation via the S1→ T4/T5 pathway. Quantum wavepacket dynamics of triplet manifolds within the linear vibronic coupling approach reveal that the receiver triplet state would undergo rapid internal conversion decay to the lower triplet state(s), facilitating efficient triplet generation by minimizing the reverse intersystem crossing possibilities. On the basis of these results, a unified mechanism is proposed to describe the ultrafast intersystem crossing process in these molecules.
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