On June 12, 2017, Zhu, Lei; Qi, Xiaotian; Li, Yingzi; Duan, Meng; Zou, Lufeng; Bai, Ruopeng; Lan, Yu published an article.Product Details of 1417036-28-2 The title of the article was Ir(III)/Ir(V) or Ir(I)/Ir(III) Catalytic Cycle? Steric-Effect-Controlled Mechanism for the para-C-H Borylation of Arenes. And the article contained the following:
A potential energy surface for iridium-catalyzed C-H-borylation of aromatic compounds was calculated; while bulky phosphine ligands favor Ir(I)-Ir(III) C-H activation, small amine ligands promote formation of triboryl Ir(V) intermediates. D. functional theory method N12 was used to study the mechanism of the [Ir(cod)OH]2/Xyl-MeO-BIPHEP-catalyzed para-selective C-H borylation reaction. The results revealed that the use of a bulky diphosphine ligand such as Xyl-MeO-BIPHEP was unfavorable for the previously proposed iridium(III)/iridium(V) catalytic cycle because it resulted in considerable steric repulsion in the hepta-coordinated iridium(V) intermediate. Inspired by this steric effect, we have proposed a novel iridium(I)/iridium(III)-based catalytic cycle for this transformation and shown that it can be used to account for the exptl. results. The iridium(I)/iridium(III) catalytic cycle induced by this steric effect consists of several steps, including: (i) the oxidative addition of the C-H bond of the substrate to an active iridium(I) boryl complex; (ii) the reductive elimination of a C-B bond; (iii) the oxidative addition of B2pin2 to an iridium(I) hydride complex; and (iv) the reductive elimination of a B-H bond. Notably, the computed regioselectivity of this reaction was consistent with the exptl. observations. The high para-selectivity of this reaction was also explained using structural anal. and a 2D contour model, which revealed that the strong steric repulsion between the diphosphine ligand and the meta-substituents resulted in a higher energy barrier for meta-C-H activation. The experimental process involved the reaction of 2-(3-Methoxy-4-methylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane(cas: 1417036-28-2).Product Details of 1417036-28-2
The Article related to potential energy surface direct ch borylation arene iridium catalyst, diphosphine diamine iridium complex catalyst arene borylation intermediate geometry, steric effect ligand mechanism direct borylation arene iridium catalyst and other aspects.Product Details of 1417036-28-2
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