溶剂对BODIPY基光敏剂三重态产率的影响
Solvent Effects on Triplet Yields in BODIPY-Based Photosensitizers
AI总结：
研究通过分子动力学模拟和量子速率理论，探讨有机光敏剂三重态形成过程中的复杂凝聚相动力学，揭示溶剂极性对三重态产率的敏感影响。
摘要：
我们采用分子动力学模拟和量子速率理论，阐明有机光敏剂三重态形成过程中的复杂凝聚相动力学。利用基于原理计算的模型，包含不同极性溶剂的分子表示，揭示三重态产率中内在和环境相互作用的相互作用。我们发现三重态产率对电荷转移中间体的介电稳定化敏感，这促进了向三重态简并态的转变。我们的结果强调了分子详细模型在理解光化学相关有机分子激发态内部电荷转移动力学中的重要性。
英文摘要：
We employ molecular dynamics simulations and quantum rate theories to elucidate the complex condensed-phase dynamics underpinning triplet-state formation in organic photosensitizers. Using models informed by first-principles calculations complete with a molecular representation of solvents of different polarities, we elucidate the interplay of the internal and environmental interactions underlying triplet yield. We find that triplet yields depend sensitively on the dielectric stabilization of the charge transfer intermediate that facilitates a transition into the triplet manifold. Our results illustrate the importance of molecularly detailed models in understanding the excited-state internal charge-transfer dynamics of photochemically-relevant organic molecules.
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