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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 – ) ‡
Author(s) -
Budimir Ana,
Walther Markus,
Puchta Ralph,
van Eldik Rudi
Publication year - 2011
Publication title -
zeitschrift für anorganische und allgemeine chemie
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.354
H-Index - 66
eISSN - 1521-3749
pISSN - 0044-2313
DOI - 10.1002/zaac.201000418
Subject(s) - chemistry , beryllium , ligand (biochemistry) , crystallography , molecule , coordination sphere , crystal structure , biochemistry , receptor , organic chemistry
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 ] + .