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Article Dans Une Revue Physical Chemistry Chemical Physics Année : 2022

Pre-Dewar structure modulates protonated azaindole photodynamics

Résumé

Recent experimental work revealed that the lifetime of the S3 state of protonated 7-azaindole is about ten times longer than that of protonated 6-azaindole. We simulated the nonradiative decay pathways of these molecules using trajectory surface hopping dynamics after photoexcitation into S3 to elucidate the reason for this difference. Both isomers mainly follow a common ππ* relaxation pathway involving multiple state crossings while coming down from S3 to S1 in the subpicosecond time scale. However, the simulations reveal that the excited-state topographies are such that while the 6-isomer can easily access the region of nonadiabatic transitions, the internal conversion of the 7-isomer is delayed by a pre-Dewar bond formation with a boat conformation.
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Dates et versions

hal-03666803 , version 1 (12-05-2022)

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Ritam Mansour, Saikat Mukherjee, Max Pinheiro, Jennifer A. Noble, Christophe Jouvet, et al.. Pre-Dewar structure modulates protonated azaindole photodynamics. Physical Chemistry Chemical Physics, inPress, ⟨10.1039/d2cp01056a⟩. ⟨hal-03666803⟩
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