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RESEARCH ARTICLE
Contents Vol 63(2)

Ligand Exchange Processes on the Solvated Zinc Cation II.* [Zn(H2O)4L]2+·2H2O with L = NH3, NH2(CH3), NH(CH3)2, and N(CH3)3

Basam M. Alzoubi A B , Ralph Puchta A C D and Rudi van Eldik A D
+ Author Affiliations
- Author Affiliations

A Inorganic Chemistry, Department of Chemistry and Pharmacy, University of Erlangen-Nürnberg, Egerlandstrasse 1, 91058 Erlangen, Germany.

B Department of Basic Science, Zarka University College, Al-Balqa Applied University, Zarka, Jordan.

C Computer Chemistry Center, Department of Chemistry and Pharmacy, University of Erlangen-Nürnberg, Nägelsbachstrasse 25, 91052 Erlangen, Germany.

D Corresponding authors. Email: ralph.puchta@chemie.uni-erlangen.de; rudi.vaneldik@chemie.uni-erlangen.de

Australian Journal of Chemistry 63(2) 236-244 https://doi.org/10.1071/CH09370
Submitted: 30 June 2009  Accepted: 2 November 2009   Published: 26 February 2010

Abstract

Water-exchange mechanisms for the complexes [Zn(H2O)4L]2+·2H2O, L = NH3, NH2CH3, NH(CH3)2, and N(CH3)3, have been studied by density functional theory calculations (B3LYP/6–311+G**). The water-exchange reactions follow an associative (A) pathway involving formation of a six-coordinate intermediate [Zn(H2O)5L]2+·H2O. Electronic and steric effects of the amine ligands influence the activation barrier and the stability of the six-coordinate intermediate.


Acknowledgements

The authors gratefully acknowledge financial support from the Deutsche Forschungsgemeinschaft. We would like to thank Professor Tim Clark for hosting this work at the Computer-Chemie-Centrum (CCC) and the Regionales Rechenzentrum Erlangen (RRZE) for a generous allotment of computer time. B.M.A. thanks the Al-Balqa Applied University for their support.


References


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* For Part I, see: B. M. Alzoubi, R. Puchta, R. van Eldik, Z. Anorg. Allg. Chem. 2009, 635, 1536–1540.