title: Determination of the lowest-energy oxidation site in nucleotides: 2'-deoxythymidine 5'-monophosphate anion.
abstract: High level ab initio computations anticipate nucleobases as the most favorable sites for oxidation in nucleotides. At the CASPT2 level, the lowest ionization channel for the 2'-deoxythymidine 5'-monophosphate anion is related to a pi-orbital of the thymine base. The present findings lead to revision of the recent assignments of the photodetachment photoelectron spectra of mononucleotide anions in the gas phase and support the classical view of the nucleobase being the main actor in the oxidation process of both nucleosides and nucleotides.
authors.forename: Mercedes
authors.initials: M
authors.lastname: Rubio
authors.forename: Daniel
authors.initials: D
authors.lastname: Roca-Sanjuan
authors.forename: Manuela
authors.initials: M
authors.lastname: Merchan
authors.forename: Luis
authors.initials: L
authors.lastname: Serrano-Andrés
mesh_terms: D000838:Anions; D008958:Models, Molecular; D009690:Nucleic Acid Conformation; D010084:Oxidation-Reduction; D013936:Thymidine / Q000737:chemistry*
chemical_list: D000838:Anions; D013936:Thymidine