Calculation of processes relevant to reactions between nucleic acids and free electrons

Probst, Michael; Injan, Natcha; Denifl, Stephan; Zappa, Fabio; Mahr, Ingo; Beikircher, Manuel; Ptasińska, Sylwia; Limtrakul, Jumras; Mark, Tilmann D; Mauracher, Andreas and Scheier, Paul (2008). Calculation of processes relevant to reactions between nucleic acids and free electrons. Chemical Engineering Communications, 195(11) pp. 1371–1381.

DOI: https://doi.org/10.1080/00986440801963717

Abstract

Electron-molecule reactions and interactions are of increasing importance in science and technology. This already includes wide areas of environmental physics, technological plasmas, astrophysics, electron-driven chemistry, and fusion research. In this work we give a short overview of the topic and turn to two specific examples that show how synergies between experiments and calculations can lead to progress in the field. The first example concerns fragmentation of an ionized species. It has been found that hydrogen atoms are ejected from a specific position if an electron interacts with an adenine molecule. This process is prototypical for many electron-driven reactions and its understanding—which has not yet been fully achieved—is very important for a variety of processes in fundamental physics, biophysics, chemistry, and technology. The second example concerns mixtures of adenine and thymine and their ionization. Binding energies and structures of neutral and ionic nucleic acid dimers AA, AT, and TT (A = adenine, T = thymine), which are formed in such mixtures, have been calculated. The results predict which of the species will occur preferably in a comparable experimental situation and show for which cases the geometries of charged dimers differ from the neutral ones.

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