The prediction of environmental fate for trifluoromethyl sulfur pentafluoride (SF5CF3), a potent greenhouse gas

Tsai, Wen‐Tien

doi:10.1016/j.jhazmat.2007.08.035

Cited by 10 publications

(9 citation statements)

References 27 publications

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“…Identified to be a powerful greenhouse gas, there has been some interest in the compound, unfortunately without any new data concerning the enthalpy of formation. [235][236][237] The final step was then to apply the method to the entire test set which includes sulfur (II), (IV), and (VI) compounds. The error statistic is shown in Table 9, and the error distribution is shown in Figure 6.…”

Section: H C N O F S Cl and Brmentioning

confidence: 99%

Generalized Prediction of Enthalpies of Formation Using DLPNO‐CCSD(T) Ab Initio Calculations for Molecules Containing the Elements H, C, N, O, F, S, Cl, Br

et al. 2019

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The prediction of thermochemical properties such as enthalpies of formation is of crucial importance, both in research and industrial applications, especially for systems involving not well‐characterized molecules, such as biomass systems (bio‐oils), or systems involving new compounds (new‐generation refrigerants). It is highly desirable to obtain an efficient method by which these values can be predicted. Ab initio‐based calculations can be very accurate for predicting gas phase thermochemical properties and are usually more versatile than group contribution methods. In this work, we propose a general extension of the work of Paulechka and Kazakov, using very accurate and efficient domain‐based local pair natural orbital‐coupled cluster theory ab initio calculations, to determine the enthalpies of formation of a broad variety of molecules. New sets of regressed atomic contributions are proposed for a larger group of elements: H, C, N, O, F, S, Cl, and Br. Excellent predictions are obtained for the most studied compounds (bio‐oil compounds and refrigerants). © 2019 Wiley Periodicals, Inc.

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Section: H C N O F S Cl and Brmentioning

confidence: 99%

Generalized Prediction of Enthalpies of Formation Using DLPNO‐CCSD(T) Ab Initio Calculations for Molecules Containing the Elements H, C, N, O, F, S, Cl, Br

et al. 2019

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“…The strongest modes of type I are 1 (a 1 ), 11 (e), and 3 (a 1 ), of type II 2 (a 1 ), 4 (a 1 ), and 5 (a 1 ). They observed two modes of type III, 16 (e) and 17 (e), but could not identify the S-C stretch mode 6 (a 1 ) which is of most interest to us.…”

Section: Structural and Energetical Aspects Of Anion Formation In Elementioning

confidence: 99%

“…The compound is thought to be exclusively anthropogenic in origin; it has been speculated that the source of atmospheric SF 5 CF 3 may be the reaction of SF 6 with fluoropolymers in electrical devices (see papers by Huang et al [2] and by Tsai [3,4]). Although present at a level of only 0.12 ppt in 1999, the atmospheric abundance of SF 5 CF 3 is reportedly increasing by 6% per year, tracking the increase of atmospheric SF 6 [1].…”

Section: Introductionmentioning

confidence: 99%

Highly resolved absolute cross-sections for dissociative electron attachment to SF5CF3

Graupner¹,

Graham²,

Field³

et al. 2008

International Journal of Mass Spectrometry

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a b s t r a c tUsing two complementary experimental methods, we have measured partial (mass-resolved) crosssections for dissociative electron attachment to the molecule trifluoromethyl sulfurpentafluoride (SF 5 CF 3 ) at the gas temperature T G = 300 K over a broad range of electron energies (E = 0.001-12 eV). The absolute scale for these cross-sections was obtained with reference to the thermal (T = 300 K) rate coefficient for anion formation (8.0(3) × 10 −8 cm 3 s −1 ). Below 1 eV, SF 5 − is the dominant product anion and formed through the lowest anion state which cuts the neutral SF 5 CF 3 potential close to the S-C equilibrium distance. The highly resolved laser photoelectron attachment data exhibit a downward Wigner cusp at 86 meV, indicating that the 4 (a 1 ) vibrational mode is important for the primary attachment dynamics. Both SF 5 − and F − anions are formed with similar yields through the first excited resonance located near 3.6 eV. Towards higher energies, the anions CF 3 − , SF 4 − , and SF 3 − are also produced. Summation of the partial cross-sections yields a total absolute cross-section for anion formation over the energy range 0.001-12 eV. This is used to calculate the dependence of the rate coefficient for dissociative electron attachment over a broad range of electron temperatures for the fixed gas temperature T G = 300 K; good agreement is found between the calculated values and those obtained in a drift tube experiment. In addition to the experimental work, semiempirical R-matrix calculations have been carried out for the energy dependence of the cross-section for SF 5 − formation. The experimental findings are semi-quantitatively recovered.

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“…After initial emissions began, a steady increase in concentration can be observed into the 1990s. Current levels of CF 3 SF 5 is approximately 0.12 to 0.18 parts per trillion (ppt), increasing approximately six percent per year based on analyses conducted on Antarctic firn [6,18]. Sturges et al reported a +/-10 percent error to this predicted rate of increase [6].…”

Section: Current Rate Of Increase In the Atmos-pherementioning

confidence: 99%

Trifluoromethyl Sulfur Pentafluoride (CF3SF5): A Review of the Recently Discovered Super-Greenhouse Gas in the Atmosphere

Suen¹

2008

TOASCJ

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The prediction of environmental fate for trifluoromethyl sulfur pentafluoride (SF5CF3), a potent greenhouse gas

Cited by 10 publications

References 27 publications

Generalized Prediction of Enthalpies of Formation Using DLPNO‐CCSD(T) Ab Initio Calculations for Molecules Containing the Elements H, C, N, O, F, S, Cl, Br

Generalized Prediction of Enthalpies of Formation Using DLPNO‐CCSD(T) Ab Initio Calculations for Molecules Containing the Elements H, C, N, O, F, S, Cl, Br

Highly resolved absolute cross-sections for dissociative electron attachment to SF5CF3

Trifluoromethyl Sulfur Pentafluoride (CF3SF5): A Review of the Recently Discovered Super-Greenhouse Gas in the Atmosphere

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