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[(1,2,5,6-η)-环辛-1,5-二烯](1-乙基-4-异丁基-1,2,4-三唑-5-亚基)(三苯基膦)铱(I)四氟硼酸二氯甲烷半溶剂化物

[(1,2,5,6-η)-Cyclo-octa-1,5-diene](1-ethyl-4-iso-butyl-1,2,4-triazol-5-yl-idene)(tri-phenyl-phosphane)iridium(I) tetra-fluorido-borate di-chloro-methane hemisolvate.

作者信息

Lerch Timothy G, Gau Michael, Albert Daniel R, Rajaseelan Edward

机构信息

Department of Chemistry Millersville University,Millersville PA 17551 USA.

Department of Chemistry, University of Pennsylvania, Philadelphia, PA 19104, USA.

出版信息

IUCrdata. 2024 Sep 30;9(Pt 9):x240941. doi: 10.1107/S2414314624009416. eCollection 2024 Sep.

Abstract

A new triazole-based -heterocyclic carbene Ir cationic complex with a tetra-fluorido-borate counter-anion and hemi-solvating di-chloro-methane, [Ir(CH)(CHN)(CHP)]BF·0.5CHCl, has been synthesized and structurally characterized. There are two independent ion pairs in the asymmetric unit and one di-chloro-methane solvent mol-ecule per two ion pairs. The cationic complex exhibits a distorted square-planar conformation around the Ir atom, formed by a bidentate cyclo-octa-1,5,diene (COD) ligand, a tri-phenyl-phosphane ligand, and an -heterocyclic carbene (NHC). There are several close non-standard H⋯F hydrogen-bonding inter-actions that orient the tetra-fluorido-borate anions with respect to the Ir complex mol-ecules. The complex shows promising catalytic activity in transfer hydrogenation reactions. The structure was refined as a non-merohedral twin, and one of the COD mol-ecules is statistically disordered.

摘要

一种新型的基于三唑的-杂环卡宾铱阳离子配合物,其带有四氟硼酸根抗衡阴离子并半溶剂化二氯甲烷,即[Ir(CH)(CHN)(CHP)]BF·0.5CHCl,已被合成并进行了结构表征。不对称单元中有两个独立的离子对,每两个离子对有一个二氯甲烷溶剂分子。阳离子配合物在铱原子周围呈现出扭曲的平面正方形构象,由双齿环辛-1,5-二烯(COD)配体、三苯基膦配体和-杂环卡宾(NHC)形成。存在若干紧密的非标准H⋯F氢键相互作用,使四氟硼酸根阴离子相对于铱配合物分子定向排列。该配合物在转移氢化反应中显示出有前景的催化活性。该结构被精修为非等轴孪晶,且其中一个COD分子存在统计无序。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/6189/11451034/7c9594929379/x-09-x240941-fig1.jpg

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