"Dormant" secondary metal-alkyl complexes are not omnipresent.

ABSTRACT: This theoretical study was inspired by the perpetual debate over the so-called "dormancy" of the active sites in propylene polymerization, i.e., a drop in their activity after a regioerror (2,1-insertion), which was reported to occur in many (although not all) catalytic systems. To explore the range of possible situations, we have selected two homogeneous systems of fundamentally different structure: an octahedral system of C2 symmetry with a tetradentate -O-N-N-O- ligand and a bridged indenyl catalyst. This choice was not accidental; it is in these two systems where the experimentalists cannot reach a consensus about dormancy. Our density-functional theory calculations explain why in certain catalytic systems both primary and secondary alkyl complexes can be equally reactive toward propyl

SUBMITTER: Flisak Z 

PROVIDER: S-EPMC1834833 | biostudies-literature | 2006 Oct

REPOSITORIES: biostudies-literature