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

abstract

• 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.

authors

• Hall, Michael

published proceedings

• CANADIAN JOURNAL OF CHEMISTRY

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

publisher

• Canadian Science Publishing  Publisher

published in

• Canadian Journal of Chemistry  Journal

keywords

• Bond Activation
• Catalysis
• Density Functional
• Iridium
• Oxidative Addition
• Reaction Mechanism
• Thermochemistry

Digital Object Identifier (DOI)

• 10.1139/V09-105

start page

• 1460

end page

• 1469

volume

• 87

issue

• 10

URL

• http://dx.doi.org/10.1139/v09-105