Article ID Journal Published Year Pages File Type
5380441 Chemical Physics Letters 2014 4 Pages PDF
Abstract

- DFT for the first turnover for olefin metathesis reaction of a Fe-based catalyst.
- Fe-based catalysts behave as the congener Ru with a dissociative mechanism.
- Fe has a more exothermic reaction energy profile with respect to Ru.
- Predicted upper energy barriers were calculated to be lower for Fe.
- Fe displays a problematic scenario about multiplicity states.
Related Topics
Physical Sciences and Engineering Chemistry Physical and Theoretical Chemistry
Preview
The activation mechanism of Fe-based olefin metathesis catalysts
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