DFT Studies of Au(I) Catalysed Reactions: Anion Effects and Reaction Selectivity

Ryan G. Epton*, William P. Unsworth, Jason M. Lynam

*Corresponding author for this work

Research output: Contribution to journalReview articlepeer-review


Density functional theory (DFT) is a powerful tool that can aid in the exploration and development of synthetic chemistry, and its use is often applied in the chemistry of gold(I) catalysis. In this review, we discuss two different facets of these calculations – namely, the exploration and explanation of anion effects, and the regioselectivity and speciation of gold(I)-catalysed reactions. The research described herein clearly shows the importance of including the anion in DFT studies of Au(I)-catalysed reactions, especially when using low polarity solvents, or where hydrogen-bonding is prevalent. Additionally, we show that whilst using DFT to study the selectivity of reactions can be successful, benchmarking the computational results against experimental data is vitally important for ensuring that the model is accurately describing the observed results.

Original languageEnglish
Article numbere202200033
Number of pages20
JournalIsrael Journal of Chemistry
Early online date7 Aug 2022
Publication statusE-pub ahead of print - 7 Aug 2022

Bibliographical note

© 2022 The Authors


  • anion effects
  • catalysis
  • DFT
  • gold
  • π-acids

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