ArticleThe journal of physical chemistry. A2015
A Static Picture of the Relaxation and Intersystem Crossing Mechanisms of Photoexcited 2-Thiouracil.
Article in The journal of physical chemistry. A, 2015. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 17 papers.
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Who cites it
17 citing papers in PubMed.
- Dissociative Photoionization of 2-Thiouracil and 4-Thiouracil: A Molecular Dynamics Study.The journal of physical chemistry. A · 2025Article
- 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
- Following excited-state chemical shifts in molecular ultrafast x-ray photoelectron spectroscopy.Nature communications · 2022Article
- Core-Level Spectroscopy of 2-Thiouracil at the Sulfur LMolecules (Basel, Switzerland) · 2021Article
- 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
- Observation of Enhanced Dissociative Photochemistry in the Non-Native Nucleobase 2-Thiouracil.Molecules (Basel, Switzerland) · 2020Article
- Article
- Simulated and Experimental Time-Resolved Photoelectron Spectra of the Intersystem Crossing Dynamics in 2-Thiouracil.Molecules (Basel, Switzerland) · 2018Article
- Exploring organic photosensitizers based on hemicyanine derivatives: a sustainable approach for preparation of amide linkages.RSC advances · 2018Article
- A prebiotically plausible synthesis of pyrimidine β-ribonucleosides and their phosphate derivatives involving photoanomerization.Nature chemistry · 2017Article
- The IPEA dilemma in CASPT2.Chemical science · 2017Article
- The origin of efficient triplet state population in sulfur-substituted nucleobases.Nature communications · 2016Article
- Intersystem Crossing Pathways in the Noncanonical Nucleobase 2-Thiouracil: A Time-Dependent Picture.The journal of physical chemistry letters · 2016Article
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3 authors.
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Abstract
Accurate excited-state quantum chemical calculations on 2-thiouracil, employing large active spaces and up to quadruple-ζ quality basis sets in multistate complete active space perturbation theory calculations, are reported. The results suggest that the main relaxation path for 2-thiouracil after photoexcitation should be S2 → S1 → T2 → T1, and that this relaxation occurs on a subpicosecond time scale. There are two deactivation pathways from the initially excited bright S2 state to S1, one of which is nearly barrierless and should promote ultrafast internal conversion. After relaxation to the S1 minimum, small singlet-triplet energy gaps and spin-orbit couplings of about 130 cm(-1) are expected to facilitate intersystem crossing to T2, from where very fast internal conversion to T1 occurs. An important finding is that 2-thiouracil shows strong pyramidalization at the carbon atom of the thiocarbonyl group in several excited states.
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