Evidence for Interchange Ligand‐Exchange Processes on Solvated Beryllium Cations |
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Authors: | Ralph Puchta Nico vanEikemaHommes Rudi vanEldik |
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Institution: | Ralph Puchta,Nico van?Eikema?Hommes,Rudi van?Eldik |
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Abstract: | The ligand‐exchange mechanism of solvated Be2+ cations has been studied by means of DFT calculations (RB3LYP/6‐311+G**). Ligand exchange around BeL4]2+, where L=H2O, NH3, CO2, formaldehyde (H2CO), HCN, N2, and CO, was found to follow an associative interchange (Ia) process in all cases. The size of the activation barrier is almost independent of the type of donor atom, and depends mainly on the hybridization undergone by the donor atom. This, in turn, suggests that steric effects play a major role in solvent‐ and ligand‐exchange reactions in Be2+ systems. |
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