Mechanisms of Molecular Oxygen-mediated Selective Hydroxyalkylation and Alkylation of Quinoxalin-2(1H)-ones with Alkylboronic acid: A DFT Investigation

Key Points

• The research aims to understand how molecular oxygen mediates the selective hydroxyalkylation and alkylation processes in quinoxalin-2(1H)-ones with alkylboronic acids.
• Utilized M06-2X-D3/ma-def2-SVP density functional theory (DFT) calculations
• Investigated reaction pathways and mechanisms
• Employed solvation models for analysis
• Defined key mechanisms for selective hydroxyalkylation and alkylation
• Demonstrated different reaction pathways influenced by molecular oxygen
• Validated computational models against expected chemical behaviors