Issue 20, 2022

Pre-Dewar structure modulates protonated azaindole photodynamics


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.

Graphical abstract: Pre-Dewar structure modulates protonated azaindole photodynamics

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Article information

Article type
04 Mar 2022
05 May 2022
First published
06 May 2022
This article is Open Access
Creative Commons BY license

Phys. Chem. Chem. Phys., 2022,24, 12346-12353

Pre-Dewar structure modulates protonated azaindole photodynamics

R. Mansour, S. Mukherjee, M. Pinheiro, J. A. Noble, C. Jouvet and M. Barbatti, Phys. Chem. Chem. Phys., 2022, 24, 12346 DOI: 10.1039/D2CP01056A

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