Formation of C 6H nSi + (n = 5-8) from phenylsilane: An experimental and theoretical study

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Abstract

The metastable ion decomposition (MID) spectra of C 6H nSi + (n = 6-8) generated by electron ionization of phenylsilane were obtained using mass-analyzed ion kinetic energy spectrometry (MIKES). H and H 2 losses were the main channels in the MID of C 6H 8Si + (1). The dominant product ion in the MIDs of C 6H 7Si + (2) and C 6H 6Si + (3) was C 6H 5Si + (4) formed by H 2 and H losses, respectively. Density functional theory calculations were performed to investigate isomerizations and dissociations of 1-3 at the B3LYP/6-311++G(d,p) level. RRKM model calculations were performed to understand their dissociation kinetics. These theoretical results predict that the consecutive dissociation 1 → 3 (+ H 2) → 4 + H dominates at low energies, while 1 → 2 (+ H) → 4 + H 2 at high energies. It has been found that several isomers of 1-3 including ion-molecule complexes, C 6H 6·SiH x + (x = 0-2), play important roles in the dissociation of 1. Reaction mechanisms are proposed for the formation of several isomers of 1-4 from the phenylsilane molecular ion.

Original languageEnglish
Pages (from-to)1-12
Number of pages12
JournalInternational Journal of Mass Spectrometry
Volume237
Issue number1
DOIs
StatePublished - Sep 2004

Keywords

  • DFT calculation
  • Metastable ion decomposition
  • Phenylsilane ion
  • RRKM calculation

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