GAS PHASE DECOMPOSITION OF T-BUTYL METHYL ETHER CATALYZED BY DIFFERENT HYDROGEN HALIDES: A DFT STUDY

infoANALITICA Pub Date : 2022-07-11 DOI:10.26807/ia.v10i2.237

S. Cuesta, J. Mora, E. Márquez

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引用次数: 1

Abstract

The gas phase decomposition of t-butyl methyl ether catalyzed by hydrogen halides is studied. Four different hydrogen halides (fluorine, chlorine, bromine, and iodine) were evaluated to determine the electronic influence of the halogen in the reaction mechanism. To describe the mechanism, the ωB97XD/LANL2DZ level of theory was used. The reactivity order found was F

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不同卤化氢催化t -丁基甲基醚气相分解的DFT研究

研究了卤化氢催化甲基叔丁基醚的气相分解。评估了四种不同的卤化氢(氟、氯、溴和碘)，以确定卤素在反应机理中的电子影响。为了描述机理，采用了理论中的ωB97XD/LANL2DZ能级。反应顺序为F

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