Abstract
AbstractThe 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).
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