Dissociation of the ethyl formate radical cation: A computational mechanistic study
- 주제(키워드) G4 calculation , Kinetics , Mechanism , RRKM calculation
- 등재 SCIE, SCOPUS
- 발행기관 Elsevier B.V.
- 발행년도 2019
- URI http://www.dcollection.net/handler/ewha/000000160787
- 본문언어 영어
- Published As http://dx.doi.org/10.1016/j.cplett.2019.06.055
- 저작권 이화여자대학교 논문은 저작권에 의해 보호받습니다.
초록/요약
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.
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