Density functional computations of Rh(I)-catalysed hydroacylation and hydrogenation of ethene using formic acid

Molecular Simulation

Volumn 35, Issue 5, 2009, Pages 419-427

  Gao, Jigang ^a   Wang, Fen ^b   Meng, Qingxi ^a   Li, Ming ^c  

^a SHANDONG AGRICULTURAL UNIVERSITY   (China)

^b TAISHAN UNIVERSITY   (China)

^c SOUTHWEST UNIVERSITY   (China)

Author keywords

DFT; Ethene; Formic acid; Reaction mechanism; Rh(I) catalysed hydrogenation; Rh catalysed hydroacylation

Indexed keywords

DFT; ETHENE; REACTION MECHANISM; RH(I)-CATALYSED HYDROGENATION; RH-CATALYSED HYDROACYLATION;

CATALYSIS; CHEMICAL BONDS; DENSITY FUNCTIONAL THEORY; ETHYLENE; FORMIC ACID; FREE ENERGY; GIBBS FREE ENERGY; HYDROGENATION; ORGANIC ACIDS; ORGANOMETALLICS; PROBABILITY DENSITY FUNCTION; PROPANE;

RHODIUM;

EID: 70449565054     PISSN: 08927022     EISSN: 10290435     Source Type: Journal    
DOI: 10.1080/08927020802534843     Document Type: Article

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