The η3-Furfuryl Ligand: Plausible Catalytic Intermediates and Heterocyclic η3-Benzyl Analogues with Superior Binding Ability
The η3-Furfuryl Ligand: Plausible Catalytic Intermediates and Heterocyclic η3-Benzyl Analogues with Superior Binding Ability
复制标题
γ3-糠基配体：合理的催化中间体和具有优异结合能力的杂环γ3-苄基类似物
DOI：
10.1021/om100786h
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发表时间：
2010
期刊：
影响因子：
2.8
通讯作者：
K. Götz
中科院分区：
文献类型：
--
作者：
R. D. Dewhurst;R. Müller;M. Kaupp;K. Radacki;K. Götz
众所周知的η3-烯丙基和η3-苄基配体的五元杂环类似物，例如，η3-噻吩基和η3-糠基已被提出作为催化中间体，但对其了解甚少，并且从未在结构上得到证实。在此，我们通过多核NMR光谱和晶体学表征η3-糠基配合物，并提供烯丙基和烯丙基样配体的计算调查。晶体学和计算，我们表明，η3-糠基配体可以结合更强的比相应的η3-苄基配体，是合理的催化中间体。
Five-membered heterocyclic analogues of the well-known η3-allyl and η3-benzyl ligands, e.g., η3-thienyl and η3-furfuryl, have been proposed as catalytic intermediates, yet are poorly understood and have never been structurally confirmed. Herein we characterize an η3-furfuryl complex by multinuclear NMR spectroscopy and crystallography and offer a computational survey of allyl and allyl-like ligands. Crystallographically and computationally, we show that the η3-furfuryl ligand may bind more strongly than corresponding η3-benzyl ligands and is plausible as a catalytic intermediate.