A comparison of low and high activity precatalysts: do the calculated energy barriers during the self-metathesis reaction of 1-octene correlate with the precatalyst metathesis activity?
Date
2014Author
Marx, Frans T.I.
Jordaan, Johan H.L.
Lachmann, Gerhard
Vosloo, Hermanus C.M.
Metadata
Show full item recordAbstract
The self-metathesis reaction of 1-octene with several wellknown
Grubbs-type precatalysts and the new Z-selective
Grubbs precatalyst were studied with molecular modeling. The
obtained Gibbs-free energy values for all the steps during the
productive metathesis of 1-octene were compared to the values
obtained for some low catalytic activity precatalysts. Determining
how the Gibbs-free energy values of highly active
precatalysts compare to that of low catalytic activity precatalysts
gave a deeper insight into the mechanism. The questionable
correlation of the theoretically observed trends with
those obtained experimentally does point to the need to be
very cautious when making assumptions from theoretical
results without a sufficiently large dataset
URI
http://hdl.handle.net/10394/16444https://onlinelibrary.wiley.com/doi/abs/10.1002/jcc.23642
https://doi.org/10.1002/jcc.23642