Barrier-free proton transfer induced by electron attachment to the complexes between 1-methylcytosine and formic acid

Yeon Jae Ko, Haopeng Wang, Dunja Radisic, Sarah T. Stokes, Soren N. Eustis, Kit H. Bowen, Kamil Mazurkiewicz, Piotr Storoniak, Arkadiusz Kowalczyk, MacIej Haranczyk, MacIej Gutowski, Janusz Rak

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Abstract

We report the photoelectron spectra of anionic complexes between 1-methylcytosine (mC) and formic acid (FA) in 1 : 1 and 1:2 stoichiometries that have been measured with 2.54 eV photons. Each spectrum consists of a broad peak with maxima at 1.85 and 2.1 eV, respectively, confirming the generation of stable valence anions in the gas phase. The neutral and anionic complexes of mC(FA) and mC(FA)2 were also studied computationally at the B3LYP, second-order Møller-Plesset, and coupled-cluster levels of theory with the 6-31++G** and aug-cc-pVDZ basis sets. Based on the calculations, we conclude that the photoelectron spectra of mC(FA)- and mC(FA)2 are due to anions that originate from a barrier-free proton transfer (BFPT) triggered by excess electron attachment. They can be viewed as neutral radicals of hydrogenated 1-methylcytosine solvated by a deprotonated formic acid. © 2010 Taylor & Francis.

Original languageEnglish
Pages (from-to)2621-2631
Number of pages11
JournalMolecular Physics
Volume108
Issue number19-20
DOIs
Publication statusPublished - 10 Oct 2010

Keywords

  • anion photoelectron spectroscopy
  • barrier-free proton transfer

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    Ko, Y. J., Wang, H., Radisic, D., Stokes, S. T., Eustis, S. N., Bowen, K. H., Mazurkiewicz, K., Storoniak, P., Kowalczyk, A., Haranczyk, M., Gutowski, M., & Rak, J. (2010). Barrier-free proton transfer induced by electron attachment to the complexes between 1-methylcytosine and formic acid. Molecular Physics, 108(19-20), 2621-2631. https://doi.org/10.1080/00268976.2010.515623