ArticleThe journal of physical chemistry. B2014
Proton transfer induced SOMO-to-HOMO level switching in one-electron oxidized A-T and G-C base pairs: a density functional theory study.
Article in The journal of physical chemistry. B, 2014. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 13 papers.
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Who cites it
13 citing papers in PubMed.
- Crosslinking pathways, dynamics, and kinetics between guanosine and lysine following one- versus two-electron oxidation of guanosine.Nucleic acids research · 2025Article
- Article
- Proton-Transfer Reactions in One-Electron-Oxidized G-Quadruplexes: A Density Functional Theory Study.The journal of physical chemistry. B · 2022Article
- Article
- Electron-Induced Repair of 2'-Deoxyribose Sugar Radicals in DNA: A Density Functional Theory (DFT) Study.International journal of molecular sciences · 2021Article
- The Electronic Property Differences between dA::dG and dA::dGMolecules (Basel, Switzerland) · 2020Article
- One-electron oxidation of ds(5'-GGG-3') and ds(5'-G(8OG)G-3') and the nature of hole distribution: a density functional theory (DFT) study.Physical chemistry chemical physics : PCCP · 2020Article
- Excited States of One-Electron Oxidized Guanine-Cytosine Base Pair Radicals: A Time Dependent Density Functional Theory Study.The journal of physical chemistry. A · 2019Article
- Direct observation of the oxidation of DNA bases by phosphate radicals formed under radiation: a model of the backbone-to-base hole transfer.Physical chemistry chemical physics : PCCP · 2018Article
- SOMO-HOMO Level Inversion in Biologically Important Radicals.The journal of physical chemistry. B · 2018Article
- π-Radical to σ-Radical Tautomerization in One-Electron-Oxidized 1-Methylcytosine and Its Analogs.The journal of physical chemistry. B · 2015Article
- One-electron oxidation of gemcitabine and analogs: mechanism of formation of C3' and C2' sugar radicals.Journal of the American Chemical Society · 2014Article
- Theory and practice of uncommon molecular electronic configurations.Wiley interdisciplinary reviews. Computational molecular scienceReview
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2 authors.
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Abstract
In the present study, we show that for one-electron oxidized A-T or G-C base pairs the singly occupied molecular orbital (SOMO) is located on A or G and is lower in energy than the doubly occupied highest-occupied molecular orbital (HOMO) localized to the pyrimidines, T or C. This directs second ionizations to the pyrimidine bases resulting in triplet state diradical dications, (A(•+)-T(•+)) and (G(•+)-C(•+)). On interbase proton transfer, the SOMO and HOMO levels switch and the second oxidation is redirected to G and A. For G-C, the doubly oxidized singlet G(-H)(+)-C(H(+)) is more stable than its triplet (G(•+)-C(•+)); however, for A-T, the triplet (A(•+)-T(•+)) lies lowest in energy. The study demonstrates that double ionization of the A-T base pair results in a triplet dication diradical, which is more stable than the proton-transferred triplet or singlet species; whereas, double ionization of the G-C base pair, the proton transferred doubly oxidized singlet, G(-H)(+)-C(H(+)), is more stable and has both oxidations on guanine. In DNA, with both A-T and G-C, multiple oxidations would transfer to the guanine base alone.
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