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Issue 13, 2013
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Molecular rearrangement reactions in the gas phase triggered by electron attachment

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Abstract

Bond formation and rearrangement reactions in gas phase electron attachment were studied through dissociative electron attachment (DEA) to pentafluorotoluene (PFT), pentafluoroaniline (PFA) and pentafluorophenol (PFP) in the energy range 0–14 eV. In the case of PFA and PFP, the dominant processes involve formation of [M − HF] through the loss of neutral HF. This fragmentation channel is most efficient at low incident electron energy and for PFP it is accompanied by a substantial conformational change of the anionic fragment. At higher energy, HF loss is also observed as well as a number of other fragmentation processes. Thermochemical threshold energies have been computed for all the observed fragments and classical trajectories of the electron attachment process were calculated to elucidate the fragmentation mechanisms. For the dominant reaction channel leading to the loss of HF from PFP, the minimum energy path was calculated using the nudged elastic band method.

Graphical abstract: Molecular rearrangement reactions in the gas phase triggered by electron attachment

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Publication details

The article was received on 02 Dec 2012, accepted on 06 Feb 2013 and first published on 06 Feb 2013


Article type: Paper
DOI: 10.1039/C3CP44320E
Citation: Phys. Chem. Chem. Phys., 2013,15, 4754-4766
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    Molecular rearrangement reactions in the gas phase triggered by electron attachment

    B. Ómarsson, E. H. Bjarnason, S. A. Haughey, T. A. Field, A. Abramov, P. Klüpfel, H. Jónsson and O. Ingólfsson, Phys. Chem. Chem. Phys., 2013, 15, 4754
    DOI: 10.1039/C3CP44320E

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