Hydrogen release from charged fragments of the uracil cation followed by their fragmentation: A DFT study

Abstract : The possible fragmentation mechanisms of the uracil cation have been investigated through DFT calculations. The comparison between the peak intensity obtained from a mass spectrum for given mass/charge ratios and the required energy to form given fragments, allows one to propose a fragmentation channel. Particular attention has been brought to the possible hydrogen release from formed and activated fragments that might occur during the fragmentation process. Although the H-loss has never been observed experimentally through direct mechanism impact of high energy particles, it is predicted from calculated free energy to be a highly possible process.
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Submitted on : Thursday, October 10, 2013 - 10:46:42 AM
Last modification on : Thursday, March 15, 2018 - 11:40:09 AM

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Leila Sadr Arani, Pierre Mignon, H. Abdoul-Carime, B. Farizon, M. Farizon, et al.. Hydrogen release from charged fragments of the uracil cation followed by their fragmentation: A DFT study. Chemical Physics Letters, Elsevier, 2013, 583, pp.165-169. ⟨10.1016/j.cplett.2013.07.082⟩. ⟨in2p3-00871668⟩

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