A Stable Crown Ether Complex with a Noble‐Gas Compound,Angewandte Chemie International Edition

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A Stable Crown Ether Complex with a Noble‐Gas Compound
Angewandte Chemie International Edition ( IF 16.1 ) Pub Date : 2018-08-20 , DOI: 10.1002/anie.201806640
Katherine M. Marczenko ₁ , Hélène P. A. Mercier ₁ , Gary J. Schrobilgen ₁

Affiliation

Crown ethers have been known for over 50 years, but no example of a complex between a noble‐gas compound and a crown ether or another polydentate ligand had previously been reported. Xenon trioxide is shown to react with 15‐crown‐5 to form the kinetically stable (CH₂CH₂O)₅XeO₃ adduct, which, in marked contrast with solid XeO₃, does not detonate when mechanically shocked. The crystal structure shows that the five oxygen atoms of the crown ether are coordinated to the xenon atom of XeO₃. The gas‐phase Wiberg bond valences and indices and the empirical bond valences indicate that the Xe‐ ‐ ‐O_crown bonds are predominantly electrostatic and are consistent with σ‐hole bonding. Mappings of the electrostatic potential (EP) onto the Hirshfeld surfaces of XeO₃ and 15‐crown‐5 in (CH₂CH₂O)₅XeO₃ and a detailed examination of the molecular electrostatic potential surface (MEPS) of XeO₃ and (CH₂CH₂O)₅ reveal regions of negative EP on the oxygen atoms of (CH₂CH₂O)₅ and regions of high positive EP on the xenon atom, which are also in accordance with σ‐hole interactions.

中文翻译：

具有贵族气体化合物的稳定冠醚络合物

冠醚已经知道了50多年，但是以前没有报道稀有气体化合物与冠醚或另一种多齿配体之间形成络合物的例子。三氧化氙与15-crown-5反应形成动力学稳定的（CH ₂ CH ₂ O）₅ XeO ₃加合物，与固体XeO ₃形成鲜明对比的是，在机械震动时不会爆炸。晶体结构表明冠醚的五个氧原子与XeO ₃的氙原子配位。气相Wiberg键价和指数以及经验键价表明Xe‐O_冠键主要是静电键，并且与σ孔键一致。XEO的到Hirshfeld的静电电势（EP）的映射面₃和15-冠-5中（CH ₂ CH ₂ O）₅ XEO ₃和分子静电势表面的详细检查XEO的（MEPS）₃和（ CH ₂ CH ₂ O）₅揭示了（CH ₂ CH ₂ O）₅的氧原子上具有负EP的区域和氙原子上具有正正EP的区域，这也与σ-空穴相互作用有关。

更新日期：2018-08-20

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