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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Puchta et al. (2008) studied this question.
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