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A Robust Synthesis, DFT Investigation, and Catalytic Evaluation of an Unsymmetrical SCN Pincer Palladacycle.

Roffe, Gavin and Boonseng, Sarote and Baltus, Christine and Coles, Simon and Jones, Rhiannon and Press, Neil and Ruiz, Mario and 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

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