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• W1987627873 abstract "The results of DFT calculations have been used to define the trends in the interactions of H2, N2, C2H4, C2H2, and C2Me2 with the bivalent lanthanide metallocenes Cp2M (Cp = η5-C5H5) and Cp*2M (Cp* = η5-C5Me5), where M = Sm, Eu, Yb. These results, together with those previously published for the bonding of CO to Cp2M (M = Ca, Eu, Yb), suggest that the interaction of these ligands with the lanthanide metallocenes results from a subtle balance between attractive (dipole−dipole or dipole−induced dipole) and repulsive (electron−electron repulsion within the f shell) forces. The balance between the attractive and repulsive forces, and therefore the net bond energy, depends on the f-electron count in these bivalent lanthanide metallocenes. The computational results are compared with experimental observations on paramagnetic Cp*2Eu and diamagnetic ytterbocene, Cp*2Yb." @default.
• W1987627873 created "2016-06-24" @default.
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• W1987627873 date "2003-11-20" @default.
• W1987627873 modified "2023-09-29" @default.
• W1987627873 title "Bonding of H₂, N₂, Ethylene, and Acetylene to Bivalent Lanthanide Metallocenes: Trends from DFT Calculations on Cp₂M and Cp*₂ M (M = Sm, Eu, Yb) and Experiments with Cp*₂Yb" @default.
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• W1987627873 doi "https://doi.org/10.1021/om034206v" @default.
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