Journal ArticleDOI
Synthesis of Methanesulfonic Acid Directly from Methane: The Cation Mechanism or the Radical Mechanism?
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In 2019, Diaz-Urrutia and Ott developed a high-yield method for direct conversion of methane to methanesulfonic acid and proposed a cationic chain reaction mechanism.Abstract:
In 2019, Diaz-Urrutia and Ott developed a high-yield method for direct conversion of methane to methanesulfonic acid and proposed a cationic chain reaction mechanism. However, Roytman and Singleton questioned this mechanism, and they favored a free-radical mechanism. In the present paper, we studied both the cationic chain and radical mechanisms and found the radical mechanism is more favorable, since it has a much lower energy barrier. However, the radical mechanism has not considered the effect of ions for the reaction taking place in oleum. Thus, we studied a simple model of a protonated radical mechanism, which further lowers the energy barrier. Although the true mechanism for the CH4 + SO3 reaction could be more complicated in electrolyte solutions, this model should be helpful for the further study of the mechanism of this reaction.read more
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Electrochemically Initiated Synthesis of Methanesulfonic Acid
TL;DR: In this paper , a direct sulfonation of methane to methanesulfonic acid was achieved in an electrochemical reactor without adding peroxide initiators, which is possible due to in situ formation of an initiating species from the electrolyte at a boron-doped diamond anode.
Journal ArticleDOI
Electrochemically Initiated Synthesis of Methanesulfonic Acid
TL;DR: In this paper , a direct sulfonation of methane to methanesulfonic acid was achieved in an electrochemical reactor without adding peroxide initiators, which is possible due to in situ formation of an initiating species from the electrolyte at a boron-doped diamond anode.
References
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Journal ArticleDOI
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TL;DR: In this paper, a detailed study of correlation effects in the oxygen atom was conducted, and it was shown that primitive basis sets of primitive Gaussian functions effectively and efficiently describe correlation effects.
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The M06 suite of density functionals for main group thermochemistry, thermochemical kinetics, noncovalent interactions, excited states, and transition elements: two new functionals and systematic testing of four M06-class functionals and 12 other functionals
Yan Zhao,Donald G. Truhlar +1 more
TL;DR: The M06-2X meta-exchange correlation function is proposed in this paper, which is parametrized including both transition metals and nonmetals, and is a high-non-locality functional with double the amount of nonlocal exchange.
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Electron affinities of the first-row atoms revisited. Systematic basis sets and wave functions
TL;DR: In this paper, a reliable procedure for calculating the electron affinity of an atom and present results for hydrogen, boron, carbon, oxygen, and fluorine (hydrogen is included for completeness).
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Selective anaerobic oxidation of methane enables direct synthesis of methanol
Vitaly L. Sushkevich,Dennis Palagin,Marco Ranocchiari,Jeroen A. van Bokhoven,Jeroen A. van Bokhoven +4 more
TL;DR: A direct stepwise method for converting methane into methanol with high selectivity over a copper-containing zeolite, based on partial oxidation with water, involving methane oxidation at CuII oxide active centers, followed by CuI reoxidation by water with concurrent formation of hydrogen.