Electron transfer induced decomposition in potassium–nitroimidazoles collisions: An experimental and theoretical work

Mónica Mendes, Gustavo García, Marie Christine Bacchus-Montabonel, Paulo Limão-Vieira

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Abstract

Electron transfer induced decomposition mechanism of nitroimidazole and a selection of analogue molecules in collisions with neutral potassium (K) atoms from 10 to 1000 eV have been thoroughly investigated. In this laboratory collision regime, the formation of negative ions was timeof-flight mass analyzed and the fragmentation patterns and branching ratios have been obtained. The most abundant anions have been assigned to the parent molecule and the nitrogen oxide anion (NO2) and the electron transfer mechanisms are comprehensively discussed. This work focuses on the analysis of all fragment anions produced and it is complementary of our recent work on selective hydrogen loss from the transient negative ions produced in these collisions. Ab initio theoretical calculations were performed for 4-nitroimidazole (4NI), 2-nitroimidazole (2NI), 1-methyl-4(Me4NI) and 1-methyl-5-nitroimidazole (Me5NI), and imidazole (IMI) in the presence of a potassium atom and provided a strong basis for the assignment of the lowest unoccupied molecular orbitals accessed in the collision process.

Original languageEnglish
Article number6170
JournalInternational Journal of Molecular Sciences
Volume20
Issue number24
DOIs
Publication statusPublished - 2 Dec 2019

Keywords

  • Electron transfer
  • Fragmentation pattern
  • Negative ions
  • Nitroimidazoles
  • Time-of-flight (TOF) mass spectrometry

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