Ligand Exchange Processes on Solvated Beryllium Cations. II [Be(solvent)(12‐Crown‐4)]2+ |
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| Authors: | Ralph Puchta Dr Rudi van Eldik |
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| Institution: | 1. Erlangen / Germany, University of Erlangen‐Nürnberg, Institute for Inorganic Chemistry;2. Erlangen / Germany, University of Erlangen‐Nürnberg, Computer Chemistry Center |
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| Abstract: | The solvation and solvent exchange mechanism of Be(12‐crown‐4)]2+ in water and ammonia was studied by DFT calculations (RB3LYP/6‐311+G**). In solution, five‐fold coordinated Be2+ species of quadratic pyramidal Be(H2O)(12‐crown‐4)]2+ and Be(NH3)(12‐crown‐4)]2+ exist. The water and ammonia exchange reactions follow an associative interchange mechanism, similar to that found for the pure solvent complexes Be(H2O)4]2+ and Be(NH3)4]2+. The activation barriers are clearly smaller than for the pure solvent complexes, viz. Be(H2O)(12‐crown‐4)]2+: 6.0 kcal/mol and Be(NH3)(12‐crown‐4)]2+: 15.3 kcal/mol. |
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| Keywords: | Beryllium DFT calculations Ligand exchange processes |
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