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Ligand‐Exchange Processes on Solvated Zinc Cations: Water Exchange on [Zn(H 2 O) 4 (L)] 2+ ⋅2 H 2 O (L=Heterocyclic Ligand)
Author(s) -
Alzoubi Basam M.,
Puchta Ralph,
van Eldik Rudi
Publication year - 2010
Publication title -
chemistry – a european journal
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.687
H-Index - 242
eISSN - 1521-3765
pISSN - 0947-6539
DOI - 10.1002/chem.200902264
Subject(s) - chemistry , zinc , imidazole , ligand (biochemistry) , limiting , pyridine , crystallography , medicinal chemistry , inorganic chemistry , stereochemistry , mechanical engineering , biochemistry , organic chemistry , engineering , receptor
The water‐exchange mechanisms of [Zn(H 2 O) 4 (L)] 2+ ⋅2 H 2 O (L=imidazole, pyrazole, 1,2,4‐triazole, pyridine, 4‐cyanopyridine, 4‐aminopyridine, 2‐azaphosphole, 2‐azafuran, 2‐azathiophene, and 2‐azaselenophene) have been investigated by DFT calculations (RB3LYP/6‐311+G**). The results support limiting associative reaction pathways that involve the formation of six‐coordinate intermediates [Zn(H 2 O) 5 (L)] 2+ ⋅H 2 O. The basicity of the coordinated heterocyclic ligands shows a good correlation with the activation barriers, structural parameters, and stability of the transition and intermediate states.