Molecular rearrangement reactions in the gas phase triggered by electron attachment

Benedikt Omarsson, Elias H. Bjarnason, Sean A. Haughey, Thomas A. Field*, Alexander Abramov, Peter Kluepfel, Hannes Jonsson, Oddur Ingolfsson

*Corresponding author for this work

Research output: Contribution to journalArticle

15 Citations (Scopus)

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.

Original languageEnglish
Pages (from-to)4754-4766
JournalPhysical Chemistry Chemical Physics
Volume15
Issue number13
DOIs
Publication statusPublished - 06 Feb 2013

Keywords

  • LOW-ENERGY ELECTRONS
  • NEGATIVE-ION STATES
  • PHOTOELECTRON-SPECTROSCOPY
  • ORGANIC-MOLECULES
  • METASTABLE DECAY
  • BASIS-SETS
  • FLUOROBENZENES
  • DENSITY
  • BENZENE
  • CN

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry
  • Physics and Astronomy(all)

Cite this

Omarsson, B., Bjarnason, E. H., Haughey, S. A., Field, T. A., Abramov, A., Kluepfel, P., Jonsson, H., & Ingolfsson, O. (2013). Molecular rearrangement reactions in the gas phase triggered by electron attachment. Physical Chemistry Chemical Physics, 15(13), 4754-4766. https://doi.org/10.1039/c3cp44320e