Atmospheric chemistry of (Z)-CF3CHCHCl: products and mechanisms of the Cl atom, OH radical and O3reactions, and role of (E)–(Z) isomerization

Andersen, Mads Peter; Sølling, Theis I.; Andersen, Lea Laird; Volkova, Αleksandra; Hovanessian, Dvien; Britzman, Connor; Nielsen, Ole John; Wallington, Timothy J.

doi:10.1039/c8cp04903c

Cited by 4 publications

(2 citation statements)

References 31 publications

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“…The absence of any reactive isomerization in the reaction of O 3 with ( E )-CHClCHCl or ( Z )-CHClCHCl is consistent with the findings in our recent study on ( Z )-CF 3 CHCHCl. 39…”

Section: Resultsmentioning

confidence: 99%

Atmospheric chemistry of (Z)- and (E)-1,2-dichloroethene: kinetics and mechanisms of the reactions with Cl atoms, OH radicals, and O₃

Andersen

Volkova

Hass

et al. 2022

Phys. Chem. Chem. Phys.

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“…The absence of any reactive isomerization in the reaction of O 3 with ( E )-CHClCHCl or ( Z )-CHClCHCl is consistent with the findings in our recent study on ( Z )-CF 3 CHCHCl. 39…”

Section: Resultsmentioning

confidence: 99%

Atmospheric chemistry of (Z)- and (E)-1,2-dichloroethene: kinetics and mechanisms of the reactions with Cl atoms, OH radicals, and O₃

Andersen

Volkova

Hass

et al. 2022

Phys. Chem. Chem. Phys.

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“…47,52 Furthermore, while direct CI branching fraction measurements for HFO ozonolysis are not found in the literature, indirect measurements of their aldehyde/ketone co-products show strong yields for CF 3 CHOO species and other similar CIs (>40%). 52,54 This indicates that ozonolysis of haloalkenes in general are a major pathway for producing HFO-sCIs, even if these halogenated sCIs are low in abundance and ozonolysis is not the dominant pathway for removal of HFOs. This is a highly important topic and of relevance to the study of Criegee intermediates.…”

Section: Introductionmentioning

confidence: 99%

Bimolecular sinks of Criegee intermediates derived from hydrofluoroolefins – a computational analysis

Watson,

Beames

2023

Environ. Sci.: Atmos.

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Reaction of ^•OH with CHCl=CH-CHF₂ and its atmospheric implication for future environmental-friendly refrigerant

Holtomo

Rhyman

Nsangou

et al. 2021

Pure and Applied Chemistry

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In order to understand the atmospheric implication of the chlorinated hydrofluoroolefin (HFO), the geometrical structures and the IR absorption cross sections of the stereoisomers 1-chloro-3,3-difluoropropene were studied using the B3LYP/6-31G(3df) and M06-2X/6-31G(3df) methods in the gas phase. The cis-trans isomerization was assessed using the M06-2X/6-311++G(3df,p)//6-31+G(3df,p) method. The latter method was also employed for thermochemistry and the rate coefficients of the reactions of •OH with the cis- and trans-isomers in the temperature ranging from 200 to 400 K. The computational method CCSD/cc-pVTZ//M06-2X/6-31+G(3df,p) was used to benchmark the rate coefficients. It turns out that, the trans-isomer is more stable than cis-isomer and the trans- to cis-isomerization is thermodynamically unfavorable. The rate coefficient follows the Gaussian law with respect to the inverse of temperature. At the global temperature of stratosphere, the calculated rate coefficients served to estimate the atmospheric lifetime along with the photochemical ozone creation potential (POCP). This yielded lifetimes of 4.31 and 7.31 days and POCPs of 3.80 and 2.23 for the cis- and trans-isomer, respectively. The radiative forcing efficiencies gave 0.0082 and 0.0152 W m−2 ppb−1 for the cis- and trans-isomer, respectively. The global warming potential approached zero for both stereoisomers at 20, 100, and 500 years time horizons.

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Atmospheric chemistry of (Z)-CF₃CHCHCl: products and mechanisms of the Cl atom, OH radical and O₃reactions, and role of (E)–(Z) isomerization

Abstract: Chamber studies and G4MP2 ab initio calculations investigate isomerization in the OH radical, Cl-atom and O3 initiated oxidation of (Z)-CF3CHCHCl.

Cited by 4 publications

References 31 publications

Atmospheric chemistry of (Z)- and (E)-1,2-dichloroethene: kinetics and mechanisms of the reactions with Cl atoms, OH radicals, and O₃

Atmospheric chemistry of (Z)- and (E)-1,2-dichloroethene: kinetics and mechanisms of the reactions with Cl atoms, OH radicals, and O₃

Bimolecular sinks of Criegee intermediates derived from hydrofluoroolefins – a computational analysis

Reaction of ^•OH with CHCl=CH-CHF₂ and its atmospheric implication for future environmental-friendly refrigerant

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Atmospheric chemistry of (Z)-CF3CHCHCl: products and mechanisms of the Cl atom, OH radical and O3reactions, and role of (E)–(Z) isomerization

Abstract: Chamber studies and G4MP2 ab initio calculations investigate isomerization in the OH radical, Cl-atom and O3 initiated oxidation of (Z)-CF3CHCHCl.

Cited by 4 publications

References 31 publications

Atmospheric chemistry of (Z)- and (E)-1,2-dichloroethene: kinetics and mechanisms of the reactions with Cl atoms, OH radicals, and O3

Atmospheric chemistry of (Z)- and (E)-1,2-dichloroethene: kinetics and mechanisms of the reactions with Cl atoms, OH radicals, and O3

Bimolecular sinks of Criegee intermediates derived from hydrofluoroolefins – a computational analysis

Reaction of •OH with CHCl=CH-CHF2 and its atmospheric implication for future environmental-friendly refrigerant

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Atmospheric chemistry of (Z)-CF₃CHCHCl: products and mechanisms of the Cl atom, OH radical and O₃reactions, and role of (E)–(Z) isomerization

Atmospheric chemistry of (Z)- and (E)-1,2-dichloroethene: kinetics and mechanisms of the reactions with Cl atoms, OH radicals, and O₃

Atmospheric chemistry of (Z)- and (E)-1,2-dichloroethene: kinetics and mechanisms of the reactions with Cl atoms, OH radicals, and O₃

Reaction of ^•OH with CHCl=CH-CHF₂ and its atmospheric implication for future environmental-friendly refrigerant