Atmospheric chemistry of cyc-CF2CF2CF2CH=CH–: Kinetics, products, and mechanism of gas-phase reaction with OH radicals, and atmospheric implications

Guo, Qin; Zhang, Ni; Uchimaru, Tadafumi; Chen, Liang; Quan, Hengdao; Mizukado, Junji

doi:10.1016/j.atmosenv.2018.02.005

Cited by 12 publications

(10 citation statements)

References 18 publications

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“…By substituting these values into eq , the GWP values of cyc-CF 2 CF 2 CF 2 CFCH– for 20-, 100-, and 500-year time horizons are 67.77, 18.60, and 5.31, respectively. Our estimated GWP is well in agreement with the results reported by Liu et al In a 100-year time horizon, the GWP of cyc-CF 2 CF 2 CF 2 CHCH– was estimated as 107 by Guo et al Similarly, the GWPs of cyc-CF 2 CF 2 CF 2 CHFCH 2 and trans -cyc-CF 2 CF 2 CF 2 CHFCHF were estimated as 211 and 241 by Zhang et al, respectively. Further, Jia et al reported the GWPs of cyclo-CFCFCF 2 CF 2 –, cyclo-CHCFCF 2 CF 2 –, and cyclo-CHCHCF 2 CF 2 – for the 100-year time horizon to be 119, 76, and 20.…”

Section: Resultssupporting

confidence: 91%

“…In this regard, Guo et al performed an experimental study on the oxidation of cyc-CF 2 CF 2 CF 2 CHCH– (HFC-C1436) with the • OH radical using the relative rate technique and reported the rate constant of (1.08 ± 0.04) × 10 –13 cm 3 molecule –1 s –1 at 298 K along with an atmospheric lifetime of 107 days. Similarly, Bhuvaneshwari et al explored the atmospheric oxidation of the titled molecule with the • OH radical using density functional theory (DFT) calculations.…”

Section: Introductionmentioning

confidence: 99%

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Tropospheric Oxidation of 1H-Heptafluorocyclopentene (cyc-CF₂CF₂CF₂CF═CH−) with OH Radicals: Reaction Mechanism, Kinetics, and Global Warming Potentials

Gogoi

Paul

Mishra

et al. 2021

ACS Earth Space Chem.

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Assessment of the atmospheric chemistry and environmental impact of 1H-heptafluorocyclopentene (i.e., cyc-CF 2 CF 2 CF 2 CF CH) appears essential before its wide-scale applications. So, in this present work, we have investigated the • OH radical-initiated oxidation of cyc-CF 2 CF 2 CF 2 CFCH− using the density functional theory. We have used M11/6-311++G(d,p) level of theory for geometry optimization and frequency calculations. The energetics and rate constant calculations indicate that the pathway concerning the • OH radical addition reaction with the CC bond is more favorable than the H-and F-abstraction reactions with the • OH radical. The canonical transition state theory has been employed to calculate the rate constant within the temperature range of 250−450 K and 1 atm pressure. The estimated overall rate constant value is 7.14 × 10 −14 cm 3 molecule −1 s −1 at 298.15 K, which agrees well with the previously reported experimental rate constant value of (5.20 ± 0.09) × 10 −14 cm 3 molecule −1 s −1 at 298.15 K. Moreover, we have determined the branching ratio percentage and found that the • OH radical addition reaction contributes 99.99% to the overall rate constant. The calculated atmospheric lifetime is 0.44 years. Furthermore, the radiative efficiency (RE) is determined to be 0.132 W m −2 ppb −1 and the photochemical ozone creation potential (POCPs) is also calculated as 0.82. Finally, global warming potentials (GWPs) for 20, 100, and 500 years are estimated as 67. 77, 18.60, and 5.31, respectively.

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Section: Resultssupporting

confidence: 91%

Section: Introductionmentioning

confidence: 99%

Tropospheric Oxidation of 1H-Heptafluorocyclopentene (cyc-CF₂CF₂CF₂CF═CH−) with OH Radicals: Reaction Mechanism, Kinetics, and Global Warming Potentials

Gogoi

Paul

Mishra

et al. 2021

ACS Earth Space Chem.

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“…Some scholars have also used physical and chemical experiments to study the technologies for the removal of CHGs. In the study of reaction rate and atmospheric life, chemical experimental methods such as the relative rate method and absolute rate method are often used to determine the reaction rate of CHGs with OH radicals or chlorine atoms [45][46][47][48][49][50][51][52][53]. The reaction rate determines the atmospheric lifetime of a substance.…”

Section: Cluster 2 (Yellow): Physicochemical Analysis Of Chgsmentioning

confidence: 99%

Trends of Studies on Controlled Halogenated Gases under International Conventions during 1999–2018 Using Bibliometric Analysis: A Global Perspective

Wang

et al. 2022

Sustainability

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A lot of research on international convention-controlled halogenated gases (CHGs) has been carried out. However, few bibliometric analyses and literature reviews exist in this field. Based on 734 articles extracted from the Science Citation Index (SCI) Expanded database of the Web of Science, we provided the visualisation for the performance of contributors and trends in research content by using VOSviewer and Science of Science (Sci2). The results showed that the United States was the most productive country, followed by the United Kingdom and China. The National Oceanic and Atmospheric Administration had the largest number of publications, followed by the Massachusetts Institute of Technology (MIT) and the University of Bristol. In terms of disciplines, environmental science and meteorological and atmospheric science have contributed the most. By using cluster analysis of all keywords, four key research topics of CHGs were identified and reviewed: (1) emissions calculation, (2) physicochemical analysis of halocarbons, (3) evaluation of replacements, and (4) environmental impact. The change in research substances is closely related to the phase-out schedule of the Montreal Protocol. In terms of environmental impact, global warming has always been the most important research hotspot, whereas research on ozone-depleting substances and biological toxicity shows a gradually rising trend.

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“…It is expressed as per eqn (16) . 76,80 where M SO 2 and M X represent the molecular weights of SO 2 and molecule X = (GPS(H 2 O) n =0–3 ), respectively. The quantities n Cl , n F , n N , and n S are the number of Cl, F, N, and S atoms, respectively, in the molecular system X.…”

Section: Atmospheric Implicationmentioning

confidence: 99%

Insight of UV-vis spectra and atmospheric implication for the reaction of ˙OH radical towards glyphosate herbicide and its hydrates

et al. 2021

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Atmospheric chemistry of cyc-CF2CF2CF2CH=CH–: Kinetics, products, and mechanism of gas-phase reaction with OH radicals, and atmospheric implications

Cited by 12 publications

References 18 publications

Tropospheric Oxidation of 1H-Heptafluorocyclopentene (cyc-CF₂CF₂CF₂CF═CH−) with OH Radicals: Reaction Mechanism, Kinetics, and Global Warming Potentials

Tropospheric Oxidation of 1H-Heptafluorocyclopentene (cyc-CF₂CF₂CF₂CF═CH−) with OH Radicals: Reaction Mechanism, Kinetics, and Global Warming Potentials

Trends of Studies on Controlled Halogenated Gases under International Conventions during 1999–2018 Using Bibliometric Analysis: A Global Perspective

Insight of UV-vis spectra and atmospheric implication for the reaction of ˙OH radical towards glyphosate herbicide and its hydrates

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Atmospheric chemistry of cyc-CF2CF2CF2CH=CH–: Kinetics, products, and mechanism of gas-phase reaction with OH radicals, and atmospheric implications

Cited by 12 publications

References 18 publications

Tropospheric Oxidation of 1H-Heptafluorocyclopentene (cyc-CF2CF2CF2CF═CH−) with OH Radicals: Reaction Mechanism, Kinetics, and Global Warming Potentials

Tropospheric Oxidation of 1H-Heptafluorocyclopentene (cyc-CF2CF2CF2CF═CH−) with OH Radicals: Reaction Mechanism, Kinetics, and Global Warming Potentials

Trends of Studies on Controlled Halogenated Gases under International Conventions during 1999–2018 Using Bibliometric Analysis: A Global Perspective

Insight of UV-vis spectra and atmospheric implication for the reaction of ˙OH radical towards glyphosate herbicide and its hydrates

Contact Info

Product

Resources

About

Tropospheric Oxidation of 1H-Heptafluorocyclopentene (cyc-CF₂CF₂CF₂CF═CH−) with OH Radicals: Reaction Mechanism, Kinetics, and Global Warming Potentials

Tropospheric Oxidation of 1H-Heptafluorocyclopentene (cyc-CF₂CF₂CF₂CF═CH−) with OH Radicals: Reaction Mechanism, Kinetics, and Global Warming Potentials