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Dissociation of the ethyl formate radical cation: A computational mechanistic study
- Authors
- Choe, Joong Chul; Kim, Myung Hwa
- Issue Date
- Sep-2019
- Publisher
- ELSEVIER
- Keywords
- Kinetics; Mechanism; G4 calculation; RRKM calculation
- Citation
- CHEMICAL PHYSICS LETTERS, v.730, pp 538 - 543
- Pages
- 6
- Indexed
- SCI
SCIE
SCOPUS
- Journal Title
- CHEMICAL PHYSICS LETTERS
- Volume
- 730
- Start Page
- 538
- End Page
- 543
- ISSN
- 0009-2614
1873-4448
- Abstract
- We report a theoretical study of unimolecular dissociation of the ethyl formate radical cation (C2H5OCHO+center dot). The potential energy surface (PES) of its 14 dissociation reactions, including the formation of CH2CHC(OH)(2)(+), CH2CH2CO+center dot, CH3CHCO+center dot, CH2OCHO+, HOCHOH+, HOCO+, CH3CHOH+, HCO2+, CH2OH+, C2H6+center dot, C2H5+, HCO+, and C2H4+center dot, 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.
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Related Researcher
- Choe, Joong Chul
- College of Natural Science (Department of Chemistry)