Abstract
The potential energy surface (PES) for the losses of H, SH, C2H2, and CS from the thiophenol molecular ion was determined from the G3//B3LYP calculations. Several rearrangement pathways including ring expansion, contraction, and opening were found for the losses of C2H2 and CS. Rice-Ramsperger-Kassel-Marcus model calculations were carried out based on the PES in order to examine the competition between the losses of C2H2 and CS. From the kinetic analysis it was predicted that the loss of C2H2 was more favored at low energies and the loss of CS was more favored at high energies, which is in agreement with previous experimental results.
Original language | English |
---|---|
Pages (from-to) | 65-71 |
Number of pages | 7 |
Journal | International Journal of Mass Spectrometry |
Volume | 295 |
Issue number | 1-2 |
DOIs | |
State | Published - Jul 2010 |
Keywords
- G3//B3LYP
- Kinetics
- Potential energy surface
- Reaction pathway
- RRKM calculation