Dissociation of the thiophenol molecular ion: A theoretical study

Sun Young Kim, Joong Chul Choe

Research output: Contribution to journalArticlepeer-review

7 Scopus citations

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 languageEnglish
Pages (from-to)65-71
Number of pages7
JournalInternational Journal of Mass Spectrometry
Volume295
Issue number1-2
DOIs
StatePublished - Jul 2010

Keywords

  • G3//B3LYP
  • Kinetics
  • Potential energy surface
  • Reaction pathway
  • RRKM calculation

Fingerprint

Dive into the research topics of 'Dissociation of the thiophenol molecular ion: A theoretical study'. Together they form a unique fingerprint.

Cite this