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The selectivity of a catalyst in ethylene epoxidation reaction was addressed using quantum mechanical computer simulations. We found that the catalyst's selectivity in the reaction of oxametallacycle to form ethylene epoxide (EO) rather than the competing acetaldehyde (Ac) is determined in part by the differential bonding affinity of the catalyst toward the O and C atoms of the oxametallacycle. This...
The metathesis reactions of L n MR+R′-H→L n MR′+R–H are important fundamental reactions in organometallic chemistry and catalysis. In this article, we reviewed the current understanding of the reactions from a theoretical point of view. Selected examples of the reactions involved in catalysis were discussed.
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