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Calculations of chemisorption and the elementary acts of catalytic reactions within the framework of a cluster model. XI. Dehydration of ethyl alcohol

Journal Article · · Kinet. Catal. (Engl. Transl.); (United States)
OSTI ID:6360287
Within the framework of the CNDO/BW method and of a cluster model, this article discusses the energetics of the intermediate structures in the dehydration of ethyl alcohol over alumino-silicate catalysts. It is shown that during coordination there ia a selective weakening of the C - O and C..beta.. - H bonds, which promotes the dehydration of ethyl alchol to an unsaturated hydrocarbon. The calculation argues in support of the possibility of a synchronous mechanism of the reaction in question.
Research Organization:
N.D. Zelinskii Inst. of Organic Chemistry, Moscow
OSTI ID:
6360287
Journal Information:
Kinet. Catal. (Engl. Transl.); (United States), Journal Name: Kinet. Catal. (Engl. Transl.); (United States) Vol. 21:5; ISSN KICAA
Country of Publication:
United States
Language:
English