Direct dynamics study on hydrogen abstraction reaction of CF3CHOHCF3 with OH radical

Wang, Ying; Liu, Jing-Yao; Li, Ze-Sheng

doi:10.1016/j.chemphys.2007.03.014

Cited by 5 publications

(1 citation statement)

References 29 publications

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“…S1–S3 (ESI†) that the SCT factors for the H-abstraction pathways of OH with C 6 X 5 OH (X = F, Cl, and Br) should be considered in the medium and low temperatures. The similarly important roles of SCT factors in the H-abstraction reactions of ˙OH radical with organic compounds (to abstract the H atom of the –OH group) 64–66 were also reported at medium and low temperatures. The calculated rate constant values are listed in Tables S2–S4 (ESI†) and depicted in Fig.…”

Section: Resultsmentioning

confidence: 68%

Theoretical insights into the gaseous and heterogeneous reactions of halogenated phenols with ˙OH radicals: mechanism, kinetics and role of (TiO₂)_nclusters in degradation processes

Bai

Yang

Liu

et al. 2022

Phys. Chem. Chem. Phys.

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Section: Resultsmentioning

confidence: 68%

Theoretical insights into the gaseous and heterogeneous reactions of halogenated phenols with ˙OH radicals: mechanism, kinetics and role of (TiO₂)_nclusters in degradation processes

Bai

Yang

Liu

et al. 2022

Phys. Chem. Chem. Phys.

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Atmospheric chemical behaviors of (CF₃)₂CFCN by density‐functional theory method: The relationship between electronic structure and atmosphere lifetime

Liu¹,

Dong²,

Song³

et al. 2023

Int J of Quantum Chemistry

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(CF3)2CFCN with excellent insulation performance has been proposed to replace the traditional SF6 as a new insulating medium in power equipment. In the present study, the molecular structure and radiative efficiency (RE) of (CF3)2CFCN are calculated and compared with SF6 based on density‐functional theory (DFT) calculation. The decomposition of pure (CF3)2CFCN and the basic interactions between (CF3)2CFCN and hydroxyl radical in the constructed co‐crystal of (CF3)2CFCN‐H2O have been simulated by applying Monte‐Carlo calculation and Car–Parrinello molecular dynamics method, in order to obtain reasonable and full‐scale atmospheric dissociation processes. Then the detailed decomposition pathways are learned with DFT method of M06‐2X. The rate constants of different pathways are further applied for calculating the atmosphere lifetime of (CF3)2CFCN, to evaluate the possibility of applying it as an alternative gas of SF6 in power equipment. All the atmospheric chemical behaviors are determined by electronic structure and reflected by the decomposition pathways of (CF3)2CFCN with interacting with hydroxyl radicals. Rather than traditional hypothesizing reaction models given by the chemical intuitions, this study provides a new view angle to understand the dissociation pathways based on first‐principle molecular dynamic method, and to evaluate the atmospheric chemical behaviors of other protective gas of power equipment.

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Atmospheric chemistry of CF3CHFCF2OCH2CF2CF3: Kinetics and mechanism on the OH-initiated degradation and subsequent reactions in the presence of O2 and NO

Bai

Chen

Deng

et al. 2021

Chemical Physics Letters

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Direct dynamics study on hydrogen abstraction reaction of CF3CHOHCF3 with OH radical

Cited by 5 publications

References 29 publications

Theoretical insights into the gaseous and heterogeneous reactions of halogenated phenols with ˙OH radicals: mechanism, kinetics and role of (TiO₂)_nclusters in degradation processes

Theoretical insights into the gaseous and heterogeneous reactions of halogenated phenols with ˙OH radicals: mechanism, kinetics and role of (TiO₂)_nclusters in degradation processes

Atmospheric chemical behaviors of (CF₃)₂CFCN by density‐functional theory method: The relationship between electronic structure and atmosphere lifetime

Atmospheric chemistry of CF3CHFCF2OCH2CF2CF3: Kinetics and mechanism on the OH-initiated degradation and subsequent reactions in the presence of O2 and NO

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Direct dynamics study on hydrogen abstraction reaction of CF3CHOHCF3 with OH radical

Cited by 5 publications

References 29 publications

Theoretical insights into the gaseous and heterogeneous reactions of halogenated phenols with ˙OH radicals: mechanism, kinetics and role of (TiO2)nclusters in degradation processes

Theoretical insights into the gaseous and heterogeneous reactions of halogenated phenols with ˙OH radicals: mechanism, kinetics and role of (TiO2)nclusters in degradation processes

Atmospheric chemical behaviors of (CF3)2CFCN by density‐functional theory method: The relationship between electronic structure and atmosphere lifetime

Atmospheric chemistry of CF3CHFCF2OCH2CF2CF3: Kinetics and mechanism on the OH-initiated degradation and subsequent reactions in the presence of O2 and NO

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Product

Resources

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Theoretical insights into the gaseous and heterogeneous reactions of halogenated phenols with ˙OH radicals: mechanism, kinetics and role of (TiO₂)_nclusters in degradation processes

Theoretical insights into the gaseous and heterogeneous reactions of halogenated phenols with ˙OH radicals: mechanism, kinetics and role of (TiO₂)_nclusters in degradation processes

Atmospheric chemical behaviors of (CF₃)₂CFCN by density‐functional theory method: The relationship between electronic structure and atmosphere lifetime