Ligand‐Exchange Processes on Solvated Zinc Cations: Water Exchange on [Zn(H2O)4(L)]2+⋅2 H2O (L=Heterocyclic Ligand) |
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| Authors: | Basam M. Alzoubi Dr. Ralph Puchta Dr. Rudi van Eldik Prof. Dr. |
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| Affiliation: | 1. Inorganic Chemistry, Department of Chemistry and Pharmacy, University of Erlangen‐Nürnberg, Egerlandstrasse 1, 91058 Erlangen (Germany);2. Department of Basic Science, Zarka University College, Al‐Balqa Applied University, Zarka (Jordan);3. Computer Chemistry Center, Department of Chemistry and Pharmacy, University of Erlangen‐Nürnberg, N?gelsbachstrasse 25, 91052 Erlangen (Germany) |
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| Abstract: | ![]()
The water‐exchange mechanisms of [Zn(H2O)4(L)]2+?2 H2O (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(H2O)5(L)]2+?H2O. 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. |
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| Keywords: | density functional calculations exchange interactions reaction mechanisms water chemistry zinc |
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