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 language | English |
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Pages (from-to) | 1-12 |
Number of pages | 12 |
Journal | International Journal of Mass Spectrometry |
Volume | 237 |
Issue number | 1 |
DOIs | |
State | Published - Sep 2004 |
Keywords
- DFT calculation
- Metastable ion decomposition
- Phenylsilane ion
- RRKM calculation