Quantum chemical investigations of olefin addition on ruthenium II complexes

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Several stable isomers of the 16 electrons complex 1 RuH2(C2H4)(PH3)2 which contains only one ethylene and its homologues 18 electrons complex 2 containing two ethylene molecules have been investigated by means of DFT/B3LYP technique. The discussion about the relative stability of various isomers of those complexes leads to understand the nature of the interactions between ethylene and the metal. The transition state relative to the intervention between the two most stable isomers of 2 series had been determined.

Ethylene hydrogenation – Ruthenium II complexes- isomerisation