Unexpectedly strong Xe binding by host–guest interaction

文献情報

出版日 2019-11-15

DOI 10.1039/C9CP05562B

インパクトファクター 3.676

著者

Yi Gao

原文を見る

要旨

A unique noncovalent interaction between XeO3 and 18-crown-6 has been studied by density functional theory. The calculated results show that there exists an extremely strong binding force between both species, reaching 36.44 kcal mol−1, which is comparable to the strong cation–π interaction. Detailed analyses on relaxed force constants, electrostatic potentials and the independent gradient model, etc. suggest that both quite strong aerogen bondings (Xe⋯O) and relatively weak unconventional H-bondings (C–H⋯O) coexist, and the complex is a typical heterodimer with multiple binding sites. Further studies found that XeO3 takes a quick rotary motion relative to 18-crown-6 in the complex due to low rotary barrier. Another two guest molecules, KrO3 and ArO3, are also discussed.

掲載誌

Physical Chemistry Chemical Physics

CiteScore: 5.5

自己引用率: 10.3%

年間論文数: 3036

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