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Dissociation of the ethyl formate radical cation: A computational mechanistic study
- Title
- Dissociation of the ethyl formate radical cation: A computational mechanistic study
- Authors
- Choe J.C.; Kim M.H.
- Ewha Authors
- 김명화
- SCOPUS Author ID
- 김명화
- Issue Date
- 2019
- Journal Title
- Chemical Physics Letters
- ISSN
- 0009-2614
- Citation
- Chemical Physics Letters vol. 730, pp. 538 - 543
- Keywords
- G4 calculation; Kinetics; Mechanism; RRKM calculation
- Publisher
- Elsevier B.V.
- Indexed
- SCIE; SCOPUS
- Document Type
- Article
- 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. © 2019 Elsevier B.V.
- DOI
- 10.1016/j.cplett.2019.06.055
- Appears in Collections:
- 자연과학대학 > 화학·나노과학전공 > Journal papers
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