N-Directed Two-Fold Bromoboration of Diynes Enables Access to Brominated BN-Embedded PAHs

Org Lett. 2024 Dec 6;26(48):10339-10344. doi: 10.1021/acs.orglett.4c03952. Epub 2024 Nov 20.

Abstract

N-directed 2-fold bromoboration reactions of diynes with BBr3 have been developed, allowing the access to novel internally BN-doped polycyclic aromatic hydrocarbons from readily available precursors under mild conditions. Computational investigations identified three potential reaction mechanisms, each involving either BBr3 or [BBr4]-, with low activation barriers (ΔG < 16 kcal/mol) for all pathways. The resulting brominated products can be further functionalized through various cross-coupling protocols, enabling the synthesis of highly luminescent emitters with quantum yield exceeding 90.