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Ligand exchange processes on solvated beryllium cations V -Water exchange on [Be(H2O)3(X)]+ (X: F, Cl, Br, OH, CN, NCNCN)

The water exchange reaction of BeII complexes in the series [Be(X)(H2O)3]+ (X = H–, F–, Cl–, Br–, OH–, CN–, NCNCN–) was studied by DFT calculations (RB3LYP/6-311+G**) and identified as an associative interchange mechanism. The influence of X on the activation energies was examined and found to be largely negligible, thus making them all act as spectator ligands. The energies for addition of a fourth water molecule, representing the second coordination sphere, were approximately half of that found for similar dicationic complexes and close to that found for monocationic species like [Li(H2O)4]+.

beryllium; density functional calculations; halogens; hydration; water exchange

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