Roffe, Gavin, Boonseng, Sarote, Baltus, Christine, Coles, Simon, Jones, Rhiannon, Press, Neil, Ruiz, Mario, Cox, Hazel and Spencer, John (2016) A Robust Synthesis, DFT Investigation, and Catalytic Evaluation of an Unsymmetrical SCN Pincer Palladacycle. R. Soc. open science, 3 (n/a). 150656 . ISSN 2054-5703

Abstract

The novel SCN ligand 2-{3-[(methylsulfanyl)methyl]phenyl}pyridine 1 has been synthesized starting from a crucial Suzuki-Miyaura 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 number of palladacycles, all characterized by X-ray crystallography. The monomeric palladacycle LPdCl 6, where L-H = 1, has been synthesized, and tested in Suzuki-Miyaura couplings of aryl bromides, where it showed moderate activity. DFT and the Atoms in Molecules (AIM) method have been used to investigate the structure and bonding of 6, revealing a difference in the nature of the Pd-S and Pd-N bonds.

Item Type:	Article
Date Deposited:	12 Oct 2016 00:45
Last Modified:	12 Oct 2016 00:45
URI:	https://oak.novartis.com/id/eprint/24355