The anionic (9-Methyladenine)-(1-Methylthymine) base pair solvated by formic acid. A computational and photoelectron spectroscopy study

Piotr Storoniak, Kamil Mazurkiewicz, MacIej Haranczyk, MacIej Gutowski, Janusz Rak, Soren N. Eustis, Yeon Jae Ko, Haopeng Wang, Kit H. Bowen

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Abstract

The photoelectron spectrum for (1-methylthymine)-(9-methyladenine) ?(formic acid) (1MT-9MA?FA) anions with the maximum at ca. 1.87 eV was recorded with 2.54 eV photons and interpreted through the quantum-chemical modeling carried out at the B3LYP/6-31+G(d,p) level. The relative free energies of the anions and their calculated vertical detachment energies suggest that only seven anionic structures contribute to the observed PES signal. We demonstrate that electron binding to the (1MT-9MA?FA) complex can trigger intermolecular proton transfer from formic acid, leading to the strong stabilization of the resulting radical anion. The SOMO distribution indicates that an excess electron may localize not only on the pyrimidine but also on the purine moiety. The biological context of DNA-environment interactions concerning the formation of single-strand breaks induced by excess electrons has been briefly discussed. © 2010 American Chemical Society.

Original languageEnglish
Pages (from-to)11353-11362
Number of pages10
JournalJournal of Physical Chemistry B
Volume114
Issue number34
DOIs
Publication statusPublished - 2 Sep 2010

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    Storoniak, P., Mazurkiewicz, K., Haranczyk, M., Gutowski, M., Rak, J., Eustis, S. N., Ko, Y. J., Wang, H., & Bowen, K. H. (2010). The anionic (9-Methyladenine)-(1-Methylthymine) base pair solvated by formic acid. A computational and photoelectron spectroscopy study. Journal of Physical Chemistry B, 114(34), 11353-11362. https://doi.org/10.1021/jp104668h