Unconventional diastereoselectivity and mechanism of Cp*Co(iii)-catalyzed C–H functionalization of asymmetric dienes: a DFT perspective

Key Points

• The study reveals unconventional diastereoselectivity in Cp*Co(iii)-catalyzed reactions involving asymmetric dienes, expanding our understanding of C–H functionalization.
• Key insights include how different factors influence the reaction mechanisms, leading to unique selectivity reports for asymmetric dienes interaction with C–H bonds.
• Analysis employs density functional theory (DFT) to investigate the nuanced mechanisms behind the C–H functionalization reaction in depth.
• These findings may enable the development of new catalytic processes by informing future synthetic strategies involving asymmetric dienes and C–H bond activation.

Abstract