Undirected Ruthenium-Catalyzed C−H Activations Using Arylsulfonium Salts: Direct Arylations without Ruthenacycle Intermediates by Computation and Data Science

Key Points

• The aim is to understand ruthenium-catalyzed C−H activations for direct arylation without ruthenacycle intermediates.
• Utilized computational methods to analyze C−H activation processes.
• Investigated the role of arylsulfonium salts in reactions.
• Compared results against traditional ruthenacycle pathways.
• Identified successful direct arylation pathways using arylsulfonium salts.
• Showed that ruthenacycle intermediates are unnecessary in some conditions.
• Demonstrated enhanced efficiency in reactions with computational support.