Atmospheric Chemistry of Isoflurane, Desflurane, and Sevoflurane: Kinetics and Mechanisms of Reactions with Chlorine Atoms and OH Radicals and Global Warming Potentials

Andersen, Mads Peter; Nielsen, Ole John; Karpichev, Boris; Wallington, Timothy J.; Sander, Stanley P.

doi:10.1021/jp2077598

Cited by 111 publications

(79 citation statements)

References 42 publications

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“…It was identified as the CF 3 OC(O)OOOC(O)OCF 3 trioxide. Finally, the theoretical possibility of the formation of CF 3 OOOCF 3 was considered in a study 207 dealing with gas-phase oxidation of some halogenated ethers, namely, isoflurane CF 3 CHClOCHF 2 , desflurane CF 3 CHFOCHF 2 , and sevoflurane (CF 3 ) 2 CHOCH 2 F 207 , which are used as inhalation anesthetics. The oxidation proceeds according to a scheme similar to Scheme 13.…”

Section: Fluorinated Dialkyl Trioxidesmentioning

confidence: 99%

Peroxide intermediates of oxidation processes: Organic trioxides

Khursan

2014

Patai's Chemistry of Functional Groups

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The review discusses the results of studies on the chemistry of organic trioxides ROOOR (R = H or an organic radical) carried out in the past years. The spectral identification, structure, thermal stability and chemical properties of HOOOH, HOOO ⋅ , hydrotrioxides, open‐chain and cyclic trioxides (including fullerene ozonides) are described. The significance of trioxides for biochemistry, environmental chemistry, and organic synthesis is much higher than it was believed previously. The chemical reactions that these compounds undergo resemble those of peroxides. However, the temperature range in which trioxide reactions occur is shifted considerably towards low temperatures. Homolytic decomposition at one of the OO bonds is the most typical reaction of trioxides. Trioxides are liable to induced and catalytic decomposition. Hydrotrioxides demonstrate high oxidative activity. Decomposition of some trioxides is accompanied by efficient generation of singlet oxygen.

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Section: Fluorinated Dialkyl Trioxidesmentioning

confidence: 99%

Peroxide intermediates of oxidation processes: Organic trioxides

Khursan

2014

Patai's Chemistry of Functional Groups

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“…They found that quantum mechanical methods over-predicted the REs unless an empirical correction is applied. In general, theoretical studies to calculate radiative forcing, GWP, and atmospheric indices are lagging with respect to the ongoing experimental investigations [207][208][209].…”

Section: Global Warming Potentialmentioning

confidence: 99%

“…In the context of this report, in the last two decades, although theoretical methods are used to study global warming and model species , understanding of the interactions of these species with other components in the atmosphere and their degradations has been challenging due to competitive reactions and non-ambient atmospheric conditions [77,78]. Theoretical methods have also been used for modeling the fate of global warming and model species and calculation of atmospheric lifetime, radiative forcing, and GWP [79][80][81][82][83][84][85][86][87][88][89][90][91]. In view of the increasing applications of theoretical methods for studying the kinetics of global warming and model species, research has been devoted to validating and improving the accuracy of predictions from computational methods [92][93][94][95][96][97][98][99][100][101][102][103].…”

mentioning

confidence: 99%

Assessment of theoretical methods for the study of hydrogen abstraction kinetics of global warming gas species during their degradation and byproduct formation (IUPAC Technical Report)

Ramasami

Abdallah

Archibong

et al. 2013

Pure and Applied Chemistry

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Global climate change is a major concern as it leads to an increase in the average temperature of the earth's atmosphere. The existence and persistence of some gaseous species in the atmosphere contribute to global warming. Experimental techniques are used to study the kinetics and degradation of global warming gases. However, quantum mechanical methods are also useful for the kinetic and radiative forcing study of global warming species and can precede experimental investigations. Research has also been targeted to develop more adapted procedures using ab initio and density functional theory (DFT) methods. This report provides a global perspective, in simplified manner, of the theoretical studies of the degradation of gas species in the atmosphere with an emphasis on the hydrogen abstraction kinetics of global warming gas species during their degradation and byproduct formation. En route, the results obtained from these studies are analysed and compared with experimental data where available. Our analyses indicate that the theoretical predictions are in agreement with experimental findings but the predicted parameters are dependent on the method being used. Theoretical methods are used to predict the thermodynamic parameters of reactions, and, with relevance to this report, the global warming potential (GWP) index can also be calculated. This report can be useful for future investigations involving global warming gaseous species while providing suggestions on how computations can fill in data gaps when experimental data are unavailable.

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“…Desflurane (named as 1,2,2,2-tetrafluoroethyl difluoromethyl ether, CF 3 CHFOCHF 2 ), a highly volatile narcotic gas, has been the concerns of several investigations [3][4][5][6][7]. In the recent reports, many studies have been carried out for exploring the chemical properties and conformational problems of desflurane both in the experiments [3,5,6] and computational investigations [4,7].…”

Section: Introductionmentioning

confidence: 99%

“…In the recent reports, many studies have been carried out for exploring the chemical properties and conformational problems of desflurane both in the experiments [3,5,6] and computational investigations [4,7]. Sivaramakrishnan et al [3] reported a method for manufacturing the commercially important anaesthetic desflurane (CF 3 CHFOCHF 2 ) by the catalyzed reaction of commercially available isoflurane (CF 3 CHClOCHF 2 ) with hydrogen fluoride, which has the advantage of a long catalyst life, high conversion and high selectivity.…”

Section: Introductionmentioning

confidence: 99%

A new insight of degradation reaction mechanism on desflurane radical with a catalyst of NO: A theoretical perspective

Ren

Song

et al. 2016

Chemical Physics Letters

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Please cite this article as: H. Ren, J. Song, X. Li, Y. Liu, A new insight of degradation reaction mechanism on desflurane radical with a catalyst of NO: a theoretical perspective, Chemical Physics Letters (2016), doi: http:// dx. Abstract:The degradation reaction mechanism of desflurane radical in the presence of NO were investigated using density functional theory. The geometries of all the species were optimized at B3LYP/6-311++G** method. All the energy information are determined using configuration interaction method QCISD(T)/cc-pVTZ. Six connected reactions were found, which are labeled as Reaction 1, 2, 3, 4, 5 and 6 with the Gibbs barriers of 9. 37, 13.74, 26.61, 0.99, 19.49 and 120.36 kJ/mol, respectively. The corresponding rate constants were also evaluated. The detailed reaction mechanism were analyzed and the results show that the Reaction 6 is a rate-determining one of all.

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Atmospheric Chemistry of Isoflurane, Desflurane, and Sevoflurane: Kinetics and Mechanisms of Reactions with Chlorine Atoms and OH Radicals and Global Warming Potentials

Cited by 111 publications

References 42 publications

Peroxide intermediates of oxidation processes: Organic trioxides

Peroxide intermediates of oxidation processes: Organic trioxides

Assessment of theoretical methods for the study of hydrogen abstraction kinetics of global warming gas species during their degradation and byproduct formation (IUPAC Technical Report)

A new insight of degradation reaction mechanism on desflurane radical with a catalyst of NO: A theoretical perspective

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