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• W2068597987 startingPage "1255" @default.
• W2068597987 abstract "DFT (B3PW91) and QM/MM (ONIOM) calculations have been carried out to compare several models of the cyclopentadienyl ligand (L) for the insertion of ethylene into the Ln–C bond of L2Ln–Et and β-H transfer to the incoming monomer. Calculations have been carried out for C5Me5 (Cp*) where all atoms are explicitly treated at the DFT level, for C5Me5 (Cp#) at the QM/MM (B3PW91:UFF) level where the Me groups are taken into account by a molecular force field, C5H5 (Cp) and Cl. Comparisons of these systems provide information about the stereoelectronic effects of the ligands on the elementary steps of the reaction. Although Cp# has the steric properties of Cp* but the electronic properties of Cp, the geometry and energy barriers are very close for Cp* and Cp# suggesting that steric effects outweigh the electronic effects of the Me groups of the cyclopentadienyl ligand." @default.
• W2068597987 created "2016-06-24" @default.
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• W2068597987 creator A5086637541 @default.
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• W2068597987 date "2004-01-01" @default.
• W2068597987 modified "2023-09-30" @default.
• W2068597987 title "Modelling Me₅C₅for reactivity studies in (η⁵-C₅Me₅)₂Ln–R: full DFT and QM/MM approaches" @default.
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• W2068597987 doi "https://doi.org/10.1039/b404478a" @default.
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