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- W2051592080 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." @default.
- W2051592080 created "2016-06-24" @default.
- W2051592080 creator A5056072100 @default.
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- W2051592080 date "2008-04-01" @default.
- W2051592080 modified "2023-09-23" @default.
- W2051592080 title "Ligand Exchange Processes on Solvated Beryllium Cations. II [Be(solvent)(12-Crown-4)]2+" @default.
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- W2051592080 doi "https://doi.org/10.1002/zaac.200700497" @default.
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