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Basam M. Alzoubi, Markus Walther, Ralph Puchta and Rudi van Eldik Mechanistic Studies on Water-Exchange Reactions in [Zn(H2O)4L]2+·2H2O for L = sp2, sp3 Oxygen-Donor Ligands: A DFT Approach European Journal of Inorganic Chemistry 2013

Version of Record online: 20 FEB 2013 | DOI: 10.1002/ejic.201200956

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The water-exchange mechanism of [Zn(H2O)4L]2+·2H2O (L = O-donor ligands) has been studied by DFT calculations (B3LYP/6-311+G**). The calculated energy values and structural data provide theoretical evidence that the water-exchange process follows an associative reaction mechanism that involves two reaction steps and the formation of a six-coordinate intermediate [Zn(H2O)5L]2+·H2O.

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