Ligand Exchange Processes on Solvated Beryllium Cations V. Water Exchange on [Be( X )(H 2 O) 3 ] + ( X : H – ,F – , Cl – , Br – , OH – , CN – , NCNCN – ) ‡

The water exchange reaction of Be II complexes in the series [Be( X )(H 2 O) 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(H 2 O) 4 ] + .