A computational study on the identity of the active catalyst structure for Ru(ii) carboxylate assisted C–H activation in acetonitrile
Literature Information
Publication Date
2019-06-25
DOI
10.1039/C9OB01092K
Impact Factor
3.876
Authors
Claire L. McMullin, Nasir A. Rajabi, James S. Hammerton
View Original
Abstract
Density Functional Theory (DFT) calculations using a consistent methodology accounting for solvation, dispersion and thermal effects have been used to study C–H activation of the simple directing group substrate 2-phenylpyridine (a-H). The computational model uses acetate (−OAc) and benzene to represent the carboxylate and arene co-ligands coordinated at a Ru organometallic complex. A variety of different mechanisms ranging from cationic to neutral, ion-paired, arene free, two substrates bound, and solvent (MeCN) coordinated have been explored. Computed results indicate that the cationic pathways from “B+”, [(C6H6)Ru(OAc)(a-H)]+, and “D+ (η6)”, [(η6-a-H)Ru(OAc)(a-H)]+, involve the lowest overall barriers to C–H activation. Consideration of solvent coordination leads to a complex variety of isomers and conformers. Here a neutral pathway with either one or two acetonitriles coordinated to the Ru centre give very low barriers to C–H activation.
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Source Journal
Organic & Biomolecular Chemistry
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