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 language | English |
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Pages (from-to) | 538-543 |
Number of pages | 6 |
Journal | Chemical Physics Letters |
Volume | 730 |
DOIs | |
State | Published - 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.
Keywords
- G4 calculation
- Kinetics
- Mechanism
- RRKM calculation