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Title: Mechanistic investigation of iridium-catalyzed C-H borylation of methyl benzoate: Ligand effects in regioselectivity and activity
Author: Jover Modrego, Jesús
Maseras Cuní, Feliu
Keywords: Catàlisi
Issue Date: 2016
Publisher: American Chemical Society
Abstract: The Ir-catalyzed C-H borylation of methyl benzoate has been studied with DFT methodology in order to understand the experimentally observed ligand-induced regioselectivity and activity when different [(ligand)Ir(Bpin)3] catalysts are employed. While bidentate ligands such as 4,4′-di-tBu-2,2′-bipyridine (dtbpy) completely inhibit ortho-borylation, the use of selected triphenylphosphine derivatives enables the reaction on that position, avoiding the meta- and para-regioisomers. The analysis of the catalytic cycles for the borylation reactions with dtbpy, PPh3, P(p-CF3C6H4)3, and P(m,m-(CF3)2C6H3)3 allows the interpretation of the observed ligand effects. The different reactivity observed for the different monodentate phosphine ligands can also be rationalized in terms of catalyst stability.
Note: Versió postprint del document publicat a:
It is part of: Organometallics, 2016, vol. 35, num. 18, p. 3221-3226
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ISSN: 0276-7333
Appears in Collections:Articles publicats en revistes (Química Inorgànica i Orgànica)

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