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- W2025794089 abstract "Electron attachment to the 2'-deoxythymidine-5'-monophosphate-adenine pairs (5'-dTMPH-A and 5'-dTMP(-)-A) has been investigated at a carefully calibrated level of theory (B3LYP/DZP++) to investigate the electron-accepting properties of thymine (T) in the DNA double helix under physiological conditions. All molecular structures have been fully optimized in vacuo and in solution. The adiabatic electron affinity of 5'-dTMPH-A in the gas phase has been predicted to be 0.67 eV. Solvent effects greatly increase the electron capture ability of 5'-dTMPH-A. In fact, the adiabatic electron affinity increases to 2.04 eV with solvation. The influence of the solvent environment on the electron-attracting properties of 5'-dTMPH-A arises not only from the stabilization of the corresponding radical anion through charge-dipole interactions, but also by changing the distribution of the unpaired electron in the molecular system. The unpaired electron is covalently bound even during vertical attachment, due to the solvent effects. Solvent effects also weaken the pairing interaction in the thymidine monophosphate-adenine complexes. The phosphate deprotonation is found to have a relatively minor influence on the capture of electrons by the 5'-dTMPH-A species in aqueous solution. The electron distributions, natural population analysis, and geometrical features of the models examined illustrate that the influence of the phosphate deprotonation is limited to the phosphate moiety in aqueous solution. Therefore, it is reasonable to expect that electron attachment to nucleotides will be independent of monovalent counterions in the vicinity of the phosphate group in aqueous solution." @default.
- W2025794089 created "2016-06-24" @default.
- W2025794089 creator A5002358967 @default.
- W2025794089 creator A5022315997 @default.
- W2025794089 creator A5033633287 @default.
- W2025794089 date "2006-09-07" @default.
- W2025794089 modified "2023-09-22" @default.
- W2025794089 title "Understanding Electron Attachment to the DNA Double Helix: The Thymidine Monophosphate−Adenine Pair in the Gas Phase and Aqueous Solution" @default.
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- W2025794089 doi "https://doi.org/10.1021/jp064852i" @default.
- W2025794089 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/17004839" @default.
- W2025794089 hasPublicationYear "2006" @default.
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