C n H 2n Cl + ion formation in electron impact MS conditions: A theoretical study

Zoltán Benkő, Noémi Göröcs, László Könczöl, László Nyulászi, Dénes Szieberth, József Balla

Research output: Article

2 Citations (Scopus)


The mass spectral fragmentation of different 1-chloroalkanes (of the 1-chlorohexane-1-chlorooctadecane series) has been investigated, quantifying the relative abundance of the fragment ions. The base peak is dominantly at m/z 91, 93 in each investigated case, although with the increasing chain length, its contribution to the total ion current exhibits some reduction. Among the possible fragmentation products, the five-membered chloronium containing ring is the most stable as measured by an isodesmic reaction, although the six-and seven-membered rings exhibit only slightly reduced stability. The most stable structure of the 1-chlorohexane radical cation has a hydrogen bonded structure with the involvement of chlorine and the H C(δ) , pre-forming the five-membered cationic ring. Accordingly, among the reactions leading to alkyl (or H) radical and a chloronium containing ring, this transition structure has the lowest energy, providing explanation for the experimental observations.

Original languageEnglish
Pages (from-to)659-665
Number of pages7
JournalStructural Chemistry
Issue number2
Publication statusPublished - ápr. 2014


ASJC Scopus subject areas

  • Condensed Matter Physics
  • Physical and Theoretical Chemistry

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