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Søren Vrønning Hoffmann

Electron-induced reactions in 3-bromo-pyruvic acid

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  • Filipe Ferreira da Silva, Univ Nova Lisboa, Universidade Nova de Lisboa, Dept Fis, CEFITEC, Lab Colisoes Atom & Mol
  • ,
  • Marcio T. do N. Varella, Universidade de Sao Paulo, Brazil
  • Nykola C. Jones
  • Søren Vrønning Hoffmann
  • Stephan Denifl, Leopold-Franzens University of Innsbruck, Austria
  • Ilko Bald, University of Potsdam, Federal Institute for Materials Research and Testing (BAM), Germany
  • Janina Kopyra, Siedlce University, Poland

3-Bromopyruvic acid (3BP) is a potential anti-cancer drug, the action of which on cellular metabolism is not yet entirely clear. The presence of a bromine atom suggests that it is also reactive towards low-energy electrons, which are produced in large quantities during tumour radiation therapy. Detailed knowledge of the interaction of 3BP with secondary electrons is a prerequisite to gain a complete picture of the effects of 3BP in different forms of cancer therapy. Herein, dissociative electron attachment (DEA) to 3BP in the gas phase has been studied both experimentally by using a crossed-beam setup and theoretically through scattering and quantum chemical calculations. These results are complemented by a vacuum ultraviolet absorption spectrum. The main fragmentation channel is the formation of Br close to 0 eV and within several resonant features at 1.9 and 3–8 eV. At low electron energies, Br formation proceeds through σ* and π* shape resonances, and at higher energies through core-excited resonances. It is found that the electron-capture cross-section is clearly increased compared with that of non-brominated pyruvic acid, but, at the same time, fragmentation reactions through DEA are significantly altered as well. The 3BP transient negative ion is subject to a lower number of fragmentation reactions than those of pyruvic acid, which indicates that 3BP could indeed act by modifying the electron-transport chains within oxidative phosphorylation. It could also act as a radio-sensitiser.

Original languageEnglish
JournalChemistry - A European Journal
Pages (from-to)5498-5506
Number of pages9
Publication statusPublished - Apr 2019

    Research areas

  • density functional calculations, dissociative electron attachment, drug discovery, gas-phase reactions, sensitizers

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