ArticleThe journal of physical chemistry letters2016
Intersystem Crossing Pathways in the Noncanonical Nucleobase 2-Thiouracil: A Time-Dependent Picture.
Article in The journal of physical chemistry letters, 2016. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 33 papers.
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Who cites it
33 citing papers in PubMed.
- Continuous UV irradiation played an inconclusive role in selecting the canonical genetic alphabet.Proceedings of the National Academy of Sciences of the United States of America · 2026Article
- A QM/MM study on triplet decay of 6-thioguanine and 6-selenoguanine with explicit solvent.Journal of molecular modeling · 2026Article
- Beyond the three-state picture: when higher-lying excited states become quantitatively indispensable.Chemical science · 2026Article
- Dissociative Photoionization of 2-Thiouracil and 4-Thiouracil: A Molecular Dynamics Study.The journal of physical chemistry. A · 2025Article
- Direct Observation of theThe journal of physical chemistry letters · 2025Article
- Direct observation of ultrafast symmetry reduction during internal conversion of 2-thiouracil using Coulomb explosion imaging.Nature communications · 2025Article
- Unexpected longer TPhysical chemistry chemical physics : PCCP · 2024Article
- Quantum-Chemistry Study of the Photophysical Properties of 4-Thiouracil and Comparisons with 2-Thiouracil.The journal of physical chemistry. A · 2024Article
- Double Thionated Pyrimidine Nucleobases: Molecular Tools with Tunable Photoproperties.Journal of the American Chemical Society · 2023Article
- Ultrafast Photo-Ion Probing of the Relaxation Dynamics in 2-Thiouracil.Molecules (Basel, Switzerland) · 2023Article
- Photochemistry of 2-thiooxazole: a plausible prebiotic precursor to RNA nucleotides.Physical chemistry chemical physics : PCCP · 2022Article
- Article
- Ultrafast Excited-State Decay Mechanisms of 6-Thioguanine Followed by Sub-20 fs UV Transient Absorption Spectroscopy.Molecules (Basel, Switzerland) · 2022Article
- Following excited-state chemical shifts in molecular ultrafast x-ray photoelectron spectroscopy.Nature communications · 2022Article
- Machine Learning for Electronically Excited States of Molecules.Chemical reviews · 2021Article
- Review
- Ribose Alters the Photochemical Properties of the Nucleobase in Thionated Nucleosides.The journal of physical chemistry letters · 2021Article
- Excited-State Properties and Relaxation Pathways of Selenium-Substituted Guanine Nucleobase in Aqueous Solution and DNA Duplex.The journal of physical chemistry. B · 2021Article
- Ultrafast Spectroscopy of Photoactive Molecular Systems from First Principles: Where We Stand Today and Where We Are Going.Journal of the American Chemical Society · 2020Article
- Molecular Photochemistry: Recent Developments in Theory.Angewandte Chemie (International ed. in English) · 2020Review
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3 authors.
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Abstract
The deactivation mechanism after ultraviolet irradiation of 2-thiouracil has been investigated using nonadiabatic dynamics simulations at the MS-CASPT2 level of theory. It is found that after excitation the S2 quickly relaxes to S1, and from there intersystem crossing takes place to both T2 and T1 with a time constant of 400 fs and a triplet yield above 80%, in very good agreement with recent femtosecond experiments in solution. Both indirect S1 → T2 → T1 and direct S1 → T1 pathways contribute to intersystem crossing, with the former being predominant. The results contribute to the understanding of how some noncanonical nucleobases respond to harmful ultraviolet light, which could be relevant for prospective photochemotherapeutic applications.
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