Ligand Exchange Processes on Solvated Zinc Cations. DFT Analysis of Hydrogen Cyanide Exchange on [Zn(HCN)6]2+

Ralph Puchta (1) , Rudi van Eldik (2) , Basam M. Alzoubi (3)

1 FAU - Friedrich-Alexander Universität Erlangen-Nürnberg = University of Erlangen-Nuremberg
2 Department of Chemistry and Pharmacy
3 Department of Basic Science

The mechanisms for hydrogen cyanide exchange on [Zn(HCN)6]2+ were studied using density functional theory (B3LYP/6-311+G**), and showed that the limiting dissociative (D) pathway is more favorable than the associative interchange (Ia) mechanism. The activation barrier for the dissociative mechanism (7 kcal mol-1) is clearly lower than for the interchange mechanism (15.9 kcal mol-1).

Mots clés: Physical Sciences

Ralph Puchta, Rudi van Eldik, Basam M. Alzoubi. Ligand Exchange Processes on Solvated Zinc Cations. DFT Analysis of Hydrogen Cyanide Exchange on [Zn(HCN)6]2+. Journal of Inorganic and General Chemistry / Zeitschrift für anorganische und allgemeine Chemie, 2009, 635 (11), pp.1536. ⟨10.1002/zaac.200900160⟩. ⟨hal-00504645⟩