Unravelling the dissociation pathways of acetic acid upon electron transfer in potassium collisions: Experimental and theoretical studies

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Abstract

Electron transfer in alkali-molecule collisions with gas phase acetic acid and its deuterated analogues resulting in OH- formation requires considerable internal rearrangement in the temporary negative ion. At a collision energy well above the threshold of negative ion formation, electron transfer from potassium to CH3COOH/CH3COOD and CD3COOH results not only in H transfer from CH3 to COOH/COOD, but also in H release from COOH and subsequent rearrangement to eliminate OH-. These processes are also investigated by theoretical post-Hartree-Fock and DFT calculations. The combination of both studies reveals that the most favourable intermediate mechanism occurs via diol formation. Such intramolecular H transfer is reported here for the first time in the context of electron transfer induced dissociation experiments in alkali-molecule collisions. A comprehensive fragmentation study is presented and dissociation mechanisms are suggested.

Original languageEnglish
Pages (from-to)1083-1088
Number of pages6
JournalPhysical Chemistry Chemical Physics
Volume19
Issue number2
DOIs
Publication statusPublished - 14 Jan 2017

Keywords

  • TEMPORARY ANION STATES
  • SIDE-CHAIN
  • AMINO-ACIDS
  • FORMIC-ACID
  • RADICAL CATIONS
  • IONIZATION

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