Catalytic species, configuration

A comparison of the electron configurations of the various catalytic species shows more promise. Thus, it can be seen from Table III that all the metal ions which react with hydrogen in solution, have outer electron configurations corresponding to nearly filled or just filled d-shells ... 

Conversely, the importance of the electrostatic environment is indicated in the oxidation reaction by the PLL-Cu(II) complex whose catalytic species is thought to be the planar configuration (135,136). 

On the basis of these observations, the following configuration is proposed as the highly active catalytic species ... 

An FI catalyst normally assumes a C2-symmetric trans-O, ds-N, and d.s-Cl configuration as the predominant isomer. In addition, DFT calculations suggest that a catalytically active species derived from an FI catalyst favors a C2-symmetric configuration with a trans-O, cis-N, and d.v-polymer chain/coordinated olefin arrangement. Thus, FI catalysts have been targeted as catalysts capable of producing iPP via a site-control mechanism. 

The thermodynamically favorable bis(r 3),A-cis/trans configuration 7b of the [Nin(dodecatrienediyl)] complex also represents the catalytically active species for reductive elimination. The new C-C a-bond is preferably established between the terminal unsubstituted carbons on two r 3-allylic groups (Fig. 9) giving rise to the formal 16e [Ni°(CDT)] product 8b, where CDT is coordinated to nickel by its three olefinic double bonds. 

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