ArticleChemistry (Weinheim an der Bergstrasse, Germany)2018
Mechanism of Ultrafast Intersystem Crossing in 2-Nitronaphthalene.
Article in Chemistry (Weinheim an der Bergstrasse, Germany), 2018. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 15 papers.
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15 citing papers in PubMed.
- New Insights into Intersystem Crossing in Substituted Aromatics: Singlet-Triplet Conversion in Carbonyl-Substituted Anthracenes.The journal of physical chemistry. B · 2026Article
- Excited-state intramolecular charge transfer dynamics in 4-methoxy-4'-nitrostilbene: excitation wavelength and solvent dependence.RSC advances · 2026Article
- Role of π-Spacers and Acceptors in Regulating the Photophysical Properties of BTPA Donor-Based Dyes: First-Principles Approach.The journal of physical chemistry. A · 2025Article
- Complex Multistate Photophysics of a Rhodanine Photoswitch.Angewandte Chemie (International ed. in English) · 2025Article
- Efficient Ground-State Recovery of UV-PhotoexcitedJournal of the American Chemical Society · 2024Article
- Activity-Based Photosensitizers with Optimized Triplet State Characteristics Toward Cancer Cell Selective and Image Guided Photodynamic Therapy.ACS applied bio materials · 2022Article
- Potent strategy towards strongly emissive nitroaromatics through a weakly electron-deficient core.Chemical science · 2021Article
- Making Nitronaphthalene Fluoresce.The journal of physical chemistry letters · 2021Article
- Deciphering the unusual fluorescence in weakly coupled bis-nitro-pyrrolo[3,2-b]pyrroles.Communications chemistry · 2020Article
- An Intelligent AIEgen with Nonmonotonic Multiresponses to Multistimuli.Advanced science (Weinheim, Baden-Wurttemberg, Germany) · 2020Article
- Molecular Photochemistry: Recent Developments in Theory.Angewandte Chemie (International ed. in English) · 2020Review
- Nonadiabatic Dynamics Simulation Predict Intersystem Crossing in Nitroaromatic Molecules on a Picosecond Time Scale.ChemPhotoChem · 2019Article
- Intersystem crossing in the exit channel.Nature chemistry · 2019Article
- Mechanism of Ultrafast Intersystem Crossing in 2-Nitronaphthalene.Chemistry (Weinheim an der Bergstrasse, Germany) · 2018Article
- Nonadiabatic dynamics: The SHARC approach.Wiley interdisciplinary reviews. Computational molecular scienceReview
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3 authors.
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Abstract
Nitronaphthalene derivatives efficiently populate their electronically excited triplet states upon photoexcitation through ultrafast intersystem crossing (ISC). Despite having been studied extensively by time-resolved spectroscopy, the reasons behind their ultrafast ISC remain unknown. Herein, we present the first ab initio nonadiabatic molecular dynamics study of a nitronaphthalene derivative, 2-nitronaphthalene, including singlet and triplet states. We find that there are two distinct ISC reaction pathways involving different electronic states at distinct nuclear configurations. The high ISC efficiency is explained by the very small electronic and nuclear alterations that the chromophore needs to undergo during the singlet-triplet transition in the dominating ISC pathway after initial dynamics in the singlet manifold. The insights gained in this work are expected to shed new light on the photochemistry of other nitro polycyclic aromatic hydrocarbons that exhibit ultrafast intersystem crossing.
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