Abstract
Substitution reactions for the complex [Au(dien)Cl]2+ (dien=3-azapentane-1,5-diamine) have been explored. Second-order rate constants, k2, were predicted for chloride exchange and ring-opening processes using water and the stronger nucleophiles N3− and SCN−. Under neutral and basic conditions, the deprotonated form of the complex [Au(dien-H)Cl]+ dominates and reacts promptly with all nucleophiles. The predicted reactivity order is SCN− (k2=5.5×103M−1s−1)>N3− (k2=10.1×101M−1s−1)>H2O (k2=0.4M−1s−1), in line with the experiment SCN− (k2=1.3×103M−1s−1)>N3− (k2=8.0×101M−1s−1)>H2O (k2=0.6M−1s−1). Ring-opening is thermodynamically unfavourable but presents fast kinetics for stronger nucleophiles.
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