ArticleThe journal of physical chemistry. A2024
Nonadiabatic Molecular Dynamics Simulations Provide Evidence for Coexistence of Planar and Nonplanar Intramolecular Charge Transfer Structures in Fluorazene.
Article in The journal of physical chemistry. A, 2024. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 2 papers.
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2 citing papers in PubMed.
- Conversion of all polyester units to amines: Ruthenium-catalyzed, acid-assisted hydrogenative amination.Science advances · 2026Article
- Core-wing modulated squaraines with enhanced two-photon absorption and efficient photothermal eradication of bacteria.Chemical science · 2026Article
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Abstract
Fluorazene is a model compound for photoinduced intramolecular charge transfer (ICT) between aromatic moieties. Despite intensive studies, both spectroscopic and theoretical, a complete model of its photophysics is still lacking. Especially controversial is the geometry of its ICT structure, or structures. In order to fill in the gaps in the state of knowledge on this important model system, in the present study I report the results of nonadiabatic molecular dynamics (NAMD) simulations of its photorelaxation process in acetonitrile solution. To afford a direct comparison to spectroscopic data, I use the simulation results as the basis for the calculation of the transient absorption (TA) spectrum. The NAMD simulations provide detailed information on the sequence of events during the excited-state relaxation of the title compound. Following initial photoexcitation into the bright S
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