Towards understanding of magnetic interactions within a series of tetrathiafulvalene–π conjugated-verdazyl diradical cation system: a density functional theory study

2008 ◽  
Vol 10 (6) ◽  
pp. 857-864 ◽  
Author(s):  
Victor Polo ◽  
Antonio Alberola ◽  
Juan Andres ◽  
Jennifer Anthony ◽  
Melanie Pilkington
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Magnetic Interactions ◽  
Density Functional Theory Study ◽  
Functional Theory ◽  
System A ◽  
Cation System

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

2009 ◽  
Vol 87 (10) ◽  
pp. 1460-1469 ◽  
Author(s):  
Hong Wu ◽  
Michael B. Hall
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Activation Barrier ◽  
Experimental Results ◽  
Density Functional Theory Study ◽  
Functional Theory ◽  
System A ◽  
Oxidative Additions ◽  
Calculated Activation ◽  
Calculated Activation Barrier

Density functional theory (DFT) is used to explore the competitive C−H and C−Cl 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 C−H OA (ΔG‡ = 10.7 kcal mol–1) is lower than that for C−Cl OA (ΔG‡ = 19.7 kcal mol–1). However, the C−Cl OA product is calculated to be thermodynamically preferred as its ΔGo is 14.3 kcal mol–1 below that for the most stable C−H OA product.

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