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

Joong Chul Choe, Myung Hwa Kim

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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
StatePublished - Sep 2019

Bibliographical note

Funding Information:
This research was supported by the Basic Science Research Program through the National Research Foundation of Korea (NRF) funded by the Ministry of Education (NRF-2018R1A6A1A03025340 for K.M.H).

Publisher Copyright:
© 2019 Elsevier B.V.


  • G4 calculation
  • Kinetics
  • Mechanism
  • RRKM calculation


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