Data from: A synthetic, catalytic and theoretical investigation of an unsymmetrical SCN pincer palladacycle

Gavin W. Roffe, Sarote Boonseng, Christine B. Baltus, Simon J. Coles, Iain J. Day, Rhiannon N. Jones, Neil J. Press, Mario Ruiz, Graham J. Tizzard, Hazel Cox & John Spencer
The SCN ligand 2-{3-[(methylsulfanyl)methyl]phenyl}pyridine, 1, has been synthesized starting from an initial Suzuki–Miyaura (SM) coupling between 3-((hydroxymethyl)phenyl)boronic acid and 2-bromopyridine. The C–H activation of 1 with in situ formed Pd(MeCN)4(BF4)2 has been studied and leads to a mixture of palladacycles, which were characterized by X-ray crystallography. The monomeric palladacycle LPdCl 6, where L-H = 1, has been synthesized, and tested in SM couplings of aryl bromides, where it showed moderate activity. Density functional theory and...
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