Ligand Exchange Processes on Solvated Beryllium Cations V. Water Exchange on [Be(X)(H2O)3]+ (X: H–,F–, Cl–, Br–, OH–, CN–, NCNCN–)‡

Abstract

AbstractThe 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]+.