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Dissociation of the ethyl formate radical cation: A computational mechanistic study
- Choe, Joong Chul;
- Kim, Myung Hwa
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2초록
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.
키워드
Kinetics; Mechanism; G4 calculation; RRKM calculation; MOLECULAR ION; PHOTODISSOCIATION DYNAMICS; UNIMOLECULAR DISSOCIATION; MASS-SPECTRA; ISOMERIZATION; KINETICS
- 제목
- Dissociation of the ethyl formate radical cation: A computational mechanistic study
- 저자
- Choe, Joong Chul; Kim, Myung Hwa
- 발행일
- 2019-09
- 유형
- Article
- 권
- 730
- 페이지
- 538 ~ 543