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Evidence for Interchange Ligand‐Exchange Processes on Solvated Beryllium Cations
Author(s) -
Puchta Ralph,
van Eikema Hommes Nico,
van Eldik Rudi
Publication year - 2005
Publication title -
helvetica chimica acta
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.74
H-Index - 82
eISSN - 1522-2675
pISSN - 0018-019X
DOI - 10.1002/hlca.200590085
Subject(s) - chemistry , steric effects , ligand (biochemistry) , beryllium , atom (system on chip) , solvent , formaldehyde , crystallography , stereochemistry , organic chemistry , receptor , biochemistry , computer science , embedded system
The ligand‐exchange mechanism of solvated Be 2+ cations has been studied by means of DFT calculations (RB3LYP/6‐311+G**). Ligand exchange around [BeL 4 ] 2+ , where L=H 2 O, NH 3 , CO 2 , formaldehyde (H 2 CO), HCN, N 2 , and CO, was found to follow an associative interchange (I a ) process in all cases. The size of the activation barrier is almost independent of the type of donor atom, and depends mainly on the hybridization undergone by the donor atom. This, in turn, suggests that steric effects play a major role in solvent‐ and ligand‐exchange reactions in Be 2+ systems.