Acid-catalyzed hydrogenation of olefins. A theoretical study of the HF- and H/sub 3/O/sup +/-catalyzed hydrogenation of ethylene

Journal Article · Wed Dec 09 00:00:00 EST 1987 · J. Am. Chem. Soc.; (United States)

DOI:https://doi.org/10.1021/ja00259a007· OSTI ID:7160113

Siria, J C; Duran, M; Lledos, A; Bertran, J

The HF- and H/sub 3/O/sup +/-catalyzed hydrogenation of ethylene and the direct addition of molecular hydrogen to ethylene have been studied theoretically by means of ab initio MO calculations using different levels of theory. The main results are that catalysis by HF lowers the potential energy barrier to a large extent, while catalysis by H/sub 3/O/sup +/ diminishes dramatically the barrier for the reaction. Entropic contributions leave these results unchanged. The mechanisms of the two acid-catalyzed hydrogenations are somewhat different. While catalysis by HF exhibits bifunctional characteristics, catalysis by H/sub 3/O/sup +/ proceeds via an initial formation of a carbocation. It is shown that catalysis by strong acids may be an alternate way for olefin hydrogenation.

• Research Organization: Universitat Autonoma de Barcelona, Catalonia (Spain)
• OSTI ID: 7160113
• Journal Information: J. Am. Chem. Soc.; (United States), Vol. 109:25
• Country of Publication: United States
• Language: English

Related Subjects

37 INORGANIC
ORGANIC
PHYSICAL AND ANALYTICAL CHEMISTRY
01 COAL, LIGNITE, AND PEAT
ETHYLENE
HYDROGENATION
INORGANIC ACIDS
CATALYTIC EFFECTS
ACTIVATION ENERGY
CATALYSIS
CATALYSTS
HYDROGEN
MOLECULAR ORBITAL METHOD
PH VALUE
THEORETICAL DATA
THERMODYNAMICS
ALKENES
CHEMICAL REACTIONS
DATA
ELEMENTS
ENERGY
HYDROCARBONS
HYDROGEN COMPOUNDS
INFORMATION
NONMETALS
NUMERICAL DATA
ORGANIC COMPOUNDS
400201* - Chemical & Physicochemical Properties
010405 - Coal
Lignite
& Peat- Hydrogenation & Liquefaction