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Quantum chemical modeling of the cis-trans isomerization of the allyl ligand in Ni(η3-C3H5)2 in the presence of norbornadiene

Research paper by R. S. Shamsiev, A. V. Drobyshev, V. R. Flid

Indexed on: 28 Mar '14Published on: 28 Mar '14Published in: Russian Chemical Bulletin



Abstract

Quantum chemical (DFT/PBE) modeling of the cis-trans isomerization of the allyl ligand in bis(η3-allyl)nickel in the presence of norbornadiene revealed that the type of coordination of the norbornadiene ligand affects the energy parameters of its isomerization. The Gibbs energies of activation of the rate-limiting step for different isomerization pathways range from 23.7 to 27.8 kcal mol−1.