Molecular Structure-Intersystem Crossing Relationship of Heavy-Atom-Free BODIPY Triplet Photosensitizers
作者： Shaomin Ji , Jie Ge , Daniel Escudero , Zhijia Wang , Jianzhang Zhao
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摘要: A thiophene-fused BODIPY chromophore displays a large triplet-state quantum yield (ΦT = 63.7%). In contrast, when the two thienyl moieties are not fused into core, intersystem crossing (ISC) becomes inefficient and ΦT remains low 6.1%). First-principles calculations including spin-orbit coupling (SOC) were performed to quantify ISC. We found larger SOC smaller singlet-triplet energy gaps for derivative. Our results useful studies of photochemistry organic chromophores.
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