Carbon-hydrogen vs. carbon-halogen oxidative addition of chlorobenzene to a cationic iridium(I) system - A density functional theory study Academic Article uri icon


  • Density functional theory (DFT) is used to explore the competitive CH and CCl oxidative additions (OA) of chlorobenzene to the cationic Ir(I) complex: [(PNP*)IrI]+ [PNP* = 2,6-bis((dimethylphosphino)methyl)pyridine]. Consistent with experimental results, the calculated activation barrier for CH OA (G = 10.7kcal mol1) is lower than that for CCl OA (G = 19.7kcal mol1). However, the CCl OA product is calculated to be thermodynamically preferred as its Go is 14.3kcal mol1 below that for the most stable CH OA product.

published proceedings


author list (cited authors)

  • Wu, H., & Hall, M. B.

citation count

  • 5

complete list of authors

  • Wu, Hong||Hall, Michael B

publication date

  • October 2009