title: Molecular rearrangement reactions in the gas phase triggered by electron attachment.
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.
authors: Science Institute, University of Iceland, Dunhagi 3, 107 Reykjavík, Iceland.
authors: Benedikt
authors: B
authors: Omarsson
authors: Elías H
authors: EH
authors: Bjarnason
authors: Sean A
authors: SA
authors: Haughey
authors: Thomas A
authors: TA
authors: Field
authors: Alexander
authors: A
authors: Abramov
authors: Peter
authors: P
authors: Klüpfel
authors: Hannes
authors: H
authors: Jónsson
authors: Oddur
authors: O
authors: Ingólfsson
mesh_terms: D000814:Aniline Compounds / Q000737:chemistry*; D004583:Electrons; D005464:Fluorobenzenes / Q000737:chemistry*; D005740:Gases / Q000737:chemistry*; D015394:Molecular Structure; D010636:Phenols / Q000737:chemistry*; D014050:Toluene / Q000031:analogs & derivatives / Q000737:chemistry*; D005466:Fluorocarbons
chemical_list: D000814:Aniline Compounds; D005464:Fluorobenzenes; D005740:Gases; D010636:Phenols; D014050:Toluene; C068134:2,3,4,5,6-pentafluoroaniline; D005466:Fluorocarbons; C085539:2,3,4,5,6-pentafluorophenol