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First-principles analysis reveals effects of protonation on intersystem crossing and excited-state properties in porphyrin systems.
) relative to peripheral protonation, with implications for intersystem crossing (ISC) and triplet-state engineering. Together, these results establish protonation topology as a molecular design parameter for controlling absorption, CT character, and excited-state properties in pH-responsive porphyrin systems.
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Roy et al. (2026) studied this question.
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