Abstract
The dyotropic rearrangements in Cp 2Zr ligand complexes such as Cp 2Zr(X) (CH 2SR) ( 3) have been studied by molecular orbital theory. The higher reactivity for the compound with X = Ph in comparison to that with X = Me, Cl, or CH 2Ph is related to the energy match of MO's of the migrating fragment with those of the remaining fragment along an assumed reaction coordinate. The ease of conversion of Cp 2Zr(C 4H 3O) 2 ( 5) into a zircona-cyclic species 6 can be similarly accounted for. Other substituents that should make the above reactions faster are suggested on the basis of the studies. A general discussion is presented on the migratory aptitudes and the difficulties involved in assigning migratory aptitudes that are independent of the specific reaction.
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