ArticleChemPhotoChem2019
Nonadiabatic Dynamics Simulation Predict Intersystem Crossing in Nitroaromatic Molecules on a Picosecond Time Scale.
Article in ChemPhotoChem, 2019. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 6 papers.
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Who cites it
6 citing papers in PubMed.
- Excited-state intramolecular charge transfer dynamics in 4-methoxy-4'-nitrostilbene: excitation wavelength and solvent dependence.RSC advances · 2026Article
- Roadmap for Molecular Benchmarks in Nonadiabatic Dynamics.The journal of physical chemistry. A · 2025Review
- Efficient Ground-State Recovery of UV-PhotoexcitedJournal of the American Chemical Society · 2024Article
- Role of Ultrafast Internal Conversion and Intersystem Crossing in the Nonadiabatic Relaxation Dynamics ofThe journal of physical chemistry. A · 2023Article
- Intersystem Crossing and Triplet Dynamics in an Iron(II) N-Heterocyclic Carbene Photosensitizer.Inorganic chemistry · 2020Article
- Nonadiabatic Dynamics Simulation Predict Intersystem Crossing in Nitroaromatic Molecules on a Picosecond Time Scale.ChemPhotoChem · 2019Article
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Abstract
Previous time-resolved spectroscopic experiments and static quantum-chemical calculations attributed nitronaphthalene derivatives one of the fastest time scales for intersystem crossing within organic molecules, reaching the 100 fs mark. Nonadiabatic dynamics simulations on three nitronaphthalene derivatives challenge this view, showing that the experimentally observed ∼100 fs process corresponds to internal conversion in the singlet manifolds. Intersystem crossing, instead, takes place on a longer time scale of ∼1 ps. The dynamics simulations further reveal that the spin transitions occur via two distinct pathways with different contribution for the three systems, which are determined by electronic factors and the torsion of the nitro group. This study, therefore, indicates that the existence of sub-picosecond intersystem crossing in other nitroaromatic molecules should be questioned.
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