Abstract
Metallacyclobutanes have been observed as intermediates in the alkene metathesis reaction, with the 5-coordinated metal center, in a trigonal bipyramidal or a square-planar coordination. Previous calculations have shown that only the trigonal bipyramidal form is directly on the reaction pathway of alkene metathesis. The square-pyramidal form, which is obtained by a trigonal-bipyramidal (TBP)-square-based pyramidal (SP) interconversion at the metal, is an intermediate that can be responsible for catalyst deactivation. This computational study aimed at establishing the factors that control the properties of the two metallacyclobutanes (structural and 13C NMR features, stability, and TBP-SP interconversion) that can influence the efficiency of the metathesis reaction. Metallacyclobutanes resulting from the addition of ethene to a large set of methylidene complexes where the metal fragment is M(E)(X)(Y) (M = Mo or W; E = alkyl imido, aryl imido, or oxo), (X and Y) = alkyl, pyrrolyl, alkoxy and fluoroalkoxy, a...
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