Dissociation of the ethyl formate radical cation: A computational mechanistic study

Joong Chul Choe, Myung Hwa Kim

Research output: Contribution to journalArticlepeer-review

Abstract

We report a theoretical study of unimolecular dissociation of the ethyl formate radical cation (C2H5OCHO+[rad]). The potential energy surface (PES) of its 14 dissociation reactions, including the formation of CH2CHC(OH)2+, CH2CH2CO+[rad], CH3CHCO+[rad], CH2OCHO+, HOCHOH+, HOCO+, CH3CHOH+, HCO2+, CH2OH+, C2H6+[rad], C2H5+, HCO+, and C2H4+[rad], was determined using G4 calculation. A kinetic analysis using RRKM calculations based on the PES obtained adequately explained the results of previous experiments, suggesting that the dissociation occurred statistically from the electronic ground state.

Original languageEnglish
Pages (from-to)538-543
Number of pages6
JournalChemical Physics Letters
Volume730
DOIs
StatePublished - Sep 2019

Keywords

  • G4 calculation
  • Kinetics
  • Mechanism
  • RRKM calculation

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