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A theoretical study of catalytic hydration reactions of ethylene
Author(s) -
Nakagawa Yoshinao,
Tajima Nobuo,
Hirao Kimihiko
Publication year - 2000
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/1096-987x(20001115)21:14<1292::aid-jcc8>3.0.co;2-5
Subject(s) - dehydrogenation , catalysis , ethylene , chemistry , density functional theory , metal , reaction mechanism , ethanol , transition metal , inorganic chemistry , photochemistry , computational chemistry , organic chemistry
The hydration reaction of ethylene, C 2 H 4 +H 2 O → C 2 H 5 OH, catalyzed by oxoacids (H 3 PO 4 , H 2 SO 4 , and HClO 4 ) and metal cations (B 3+ , Al 3+ , Sc 3+ , Ga 3+ , La 3+ , Be 2+ , Mg 2+ , Ca 2+ , Zn 2+ , and Sr 2+ ) are studied systematically by density functional theory with a BLYP functional. The reaction profiles of the main reaction and some side reactions, such as ester formation, dimerization of ethylene, and dehydrogenation of ethanol, have been determined with a variety of catalysts. In each case, the intermediate states, the transition states, and their energetics are calculated. Metal cations react more efficiently for the main reaction than oxoacids, but they also make the dehydrogenation reaction active. While the dimerization reaction is strongly affected by the acidity of the catalyst, both the acidity and basicity of the catalyst are important for the dehydrogenation reaction. Efficient formation of ethanol from ethylene over a catalyst is suggested. © 2000 John Wiley & Sons, Inc. J Comput Chem 21: 1292–1304, 2000