Molecular orbital study of resonance electron capture by 3-substituted aliphatic acids and their methyl esters

Valeriy G. Voinov, Nikolay E. Petrachenko, Vladimir E. Dorofeyev, Hirohide Nakamatsu, Takeshi Mukoyama

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Abstract

Molecular orbital calculations by the AM1 and DV-Xα methods were used to study the mechanism of the formation of (M - H)- ions of saturated and 3-substituted fatty acids and their methyl esters, produced by resonance electron capture ionization. It was found that temporary molecular negative ions are produced for all these substances through the shape resonance mechanism with electron capture into one of the lowest unoccupied molecular orbitals. The molecular negative ions thus formed dissociate into a hydrogen atom and either carboxylate anion for saturated and 3-substituted acids or carbanion in the case of their methyl esters with elimination of the H atom from C(2).

Original languageEnglish
Pages (from-to)31-42
Number of pages12
JournalInternational Journal of Mass Spectrometry and Ion Processes
Volume137
Issue numberC
DOIs
Publication statusPublished - Oct 6 1994

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Keywords

  • Dissociation
  • Electron capture
  • Fatty acid
  • Methyl ester
  • Quantum chemistry

ASJC Scopus subject areas

  • Spectroscopy

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