Atmospheric chemistry of methoxyflurane (CH3OCF2CHCl2): Products and mechanisms

Hass, Sofie Askjær; Andersen, Mads Peter; Nielsen, Ole John

doi:10.1016/j.cplett.2019.137052

Cited by 3 publications

(10 citation statements)

References 16 publications

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“…These two radicals are the products of the H‐abstraction at the two sites of CH 3 OCF 2 CHCl 2 molecule. Using the computed rate coefficient values at 298 K, the branching ratio is 79.3% for R1 channel and 20.7% for R2 channel, which is commensurable with the experimentally predicted ratio of 98% and 2%, respectively, for the CH 3 OCF 2 CHCl 2 + Cl reaction 21 . The data is solely calculated utilizing the H‐abstraction by Cl atoms.…”

Section: Resultssupporting

confidence: 68%

“…It is important to mention that Hass et al. 21 experimentally examined the possible degradation process of CH 3 OCF 2 CHCl 2 using the FTIR smog chamber technique and proposed the degradation mechanism for the Cl‐initiated oxidation with key species as HC(O)OCF 2 CHCl 2 , HC(O)OCF 2 C(O)Cl, COCl 2 , COF 2 , HCOH, and CO found as products along the reaction mechanism. The primary objective of this section is to describe in detail the atmospheric breakdown route of CH 3 OCF 2 CHCl 2 in the environment.…”

Section: Resultsmentioning

confidence: 99%

“…Hass et al. 21 pointed out that the degradation of O • CH 2 OCF 2 CHCl 2 would result in two possible primary products, that is, HC(O)OCF 2 CHCl 2 molecule and O • CF 2 CHCl 2 radical. However, of the two pathways, our calculations show that the alkoxy radical favors the former pathway (R5) which is more thermodynamically feasible and leads to the formation of primary product HC(O)OCF 2 CHCl 2 , which was also reported experimentally.…”

Section: Resultsmentioning

confidence: 99%

“…The CH 3 OCF 2 CHCl 2 + OH reaction has also been computationally studied by our group. 20 Later Hass et al 21 also studied the atmospheric degradation of CH 3 OCF 2 CHCl 2 using the same experimental technique. Based on the detection of some key products, they suggested a possible degradation mechanism of CH 3 OCF 2 CHCl 2 .…”

Section: Introductionmentioning

confidence: 99%

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Atmospheric chemistry of methoxyflurane: Reaction with Cl atoms and further degradation

Hynniewta

Chandra

2022

Int J of Chemical Kinetics

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A dual-level direct dynamics technique is used to explore the kinetic properties of the reaction of Cl atoms with methoxyflurane (CH 3 OCF 2 CHCl 2 ). The energy profiles of two reaction channels of the two conformers are refined with the interpolated single-point energies (ISPE) method at the CCSD(T)/M06-2X level. The canonical variational transition state theory (CVT) with a small-curvature tunneling (SCT) correction is used to assess the rate coefficients over a wide temperature range (250-500 K) in order to get accurate results. At a temperature of 296 K, the calculated CVT/SCT rate coefficient k Cl = 2.71 × 10 −13 cm 3 molecule −1 s −1 is found to be in reasonably good agreement with the experimental result. Our calculations demonstrate that CH 3 OCF 2 CHCl 2 + Cl → CH 2 OCF 2 CHCl 2 + HCl (R1) reaction is the key pathway and a prominent conduit for CH 3 OCF 2 CHCl 2 degradation in the troposphere. The atmospheric loss of C • H 2 OCF 2 CHCl 2 and CH 3 OCF 2 C • Cl 2 radicals are discussed. The rate coefficient value of the oxidation of the primary product HC(O)OCF 2 CHCl 2 with the Cl atoms is 1.8 × 10 −14 cm 3 molecule −1 s −1 , and for the first time, the rate coefficient of HC(O)OCF 2 CHCl 2 + OH reaction has also been reported here.

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Section: Resultssupporting

confidence: 68%

Section: Resultsmentioning

confidence: 99%

Section: Resultsmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

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Atmospheric chemistry of methoxyflurane: Reaction with Cl atoms and further degradation

Hynniewta

Chandra

2022

Int J of Chemical Kinetics

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“…There is an alternative inhaled analgesic that could be considered. Methoxyflurane is a volatile agent with a favourable GWP 100 (4 compared with 265 for nitrous oxide [3,6]) used for managing acute pain. The maximum 24-h dose is two methoxyflurane inhalers, the carbon footprint of…”

Section: Estimate Of the Total Carbon Footprint And Component Carbon ...mentioning

confidence: 99%

Estimate of the total carbon footprint and component carbon sources of different modes of labour analgesia

2022

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Inhalational volatile anaesthetic agents: the atmospheric scientists' viewpoint

Nielsen,

Sulbaek Andersen

2024

Anaesthesia

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SummaryAll sectors of society must reduce their carbon footprint to mitigate climate change, and the healthcare community is no exception. This narrative review focuses on the environmental concerns associated with the emissions of volatile anaesthetic agents, some of which are potent greenhouse gases. This review provides an understanding of the global warming potential metric, as well as the concepts of atmospheric lifetime and radiative efficiency. The state of knowledge of the environmental impact and possible climate forcing of emitted volatile anaesthetic agents are reviewed. Additionally, the review discusses how climate metrics can guide mitigation strategies to reduce emissions and suggests present and future options for mitigating the climate impact.

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Atmospheric chemistry of methoxyflurane (CH3OCF2CHCl2): Products and mechanisms

Cited by 3 publications

References 16 publications

Atmospheric chemistry of methoxyflurane: Reaction with Cl atoms and further degradation

Atmospheric chemistry of methoxyflurane: Reaction with Cl atoms and further degradation

Estimate of the total carbon footprint and component carbon sources of different modes of labour analgesia

Inhalational volatile anaesthetic agents: the atmospheric scientists' viewpoint

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