TY - JOUR
T1 - Dissociation of the ethyl formate radical cation
T2 - A computational mechanistic study
AU - Choe, Joong Chul
AU - Kim, Myung Hwa
N1 - 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.
PY - 2019/9
Y1 - 2019/9
N2 - 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.
AB - 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.
KW - G4 calculation
KW - Kinetics
KW - Mechanism
KW - RRKM calculation
UR - http://www.scopus.com/inward/record.url?scp=85067831429&partnerID=8YFLogxK
U2 - 10.1016/j.cplett.2019.06.055
DO - 10.1016/j.cplett.2019.06.055
M3 - Article
AN - SCOPUS:85067831429
SN - 0009-2614
VL - 730
SP - 538
EP - 543
JO - Chemical Physics Letters
JF - Chemical Physics Letters
ER -