Abstract
The mechanism of ring-opening metathesis reaction of molybdenum alkylidene complexes with norbornadiene has been studied by quantum mechanics method. Both cycloaddition and ring-opening reactions have a twisted trigonal bipyramidal transition structure. The cycloaddition is the rate-determining step while the ring-opening step has very low activation energy. When the alkoxyl ligands are small (OCH 3, OCF 3), there is only a small preference for norbornadiene attacking syn to the imido group. When the size of the alkoxyl ligands increases, the syn preference for norbornadiene addition becomes more favorable. Our calculations strongly support Schrock's proposal for the stereoselectivity of ring-opening metathesis polymerization. That is, the stereochemistry is determined by the relative rates of alkylidene syn/ anti interconversion and polymerization reaction.
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