Ligand Descriptor Analysis in Nickel??Catalysed Hydrocyanation: A Combined Experimental and Theoretical Study

…, JC Galland, A Chamard, G Rothenberg

Index: Burello, Enrico; Marion, Philippe; Galland, Jean-Christophe; Chamard, Alex; Rothenberg, Gadi Advanced Synthesis and Catalysis, 2005 , vol. 347, # 6 p. 803 - 810

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Citation Number: 33

Abstract

Abstract The problem of choosing the 'right chelating ligand'for a homogeneously catalysed reaction is outlined. A model is introduced that combines mechanistic information and ligand descriptors. This model is used together with automated synthesis tools to study the structure- activity relationship in a diverse set of forty-two ligands, and extract information on active regions in the catalyst space. The concept is demonstrated on nickel-catalysed ...