Physical Sciences and Mathematics Commons^™

The Golden Pathway To Thiolate-Stabilized Nanoparticles: Following The Formation Of Gold (I) Thiolate From Gold (Iii) Chloride, Brian M. Barngrover, Christine M. Aikens

Faculty Publications

Pathways for the formation of gold thiolate complexes from gold(III) chloride precursors AuCl₄^– and AuCl₃ are examined. This work demonstrates that two distinct reaction pathways are possible; which pathway is accessible in a given reaction may depend on factors such as the residue group R on the incoming thiol. Density functional theory calculations using the BP86 functional and a polarized triple-ζ basis set show that the pathway resulting in gold(III) reduction is favored for R = methyl. A two-to-one ratio of thiol or thiolate to gold can reduce Au(III) to Au(I), and a three-to-one ratio can lead …