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Jie Xu, Lin Xu, Ming-biao Xu, Lin Zhao, Xiao-ming Wu, Shou-chen Wen and Wei-hong Liu Theoretical analyses of the host–guest interaction within chlorine hydrate International Journal of Quantum Chemistry 113

Version of Record online: 16 MAR 2013 | DOI: 10.1002/qua.24435

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The host-guest interaction is fundamental for the formation and stability of ice-liked hydrates. Understanding the binding behavior between the guest-Cl and the host water cage within unconventional chlorine hydrate is helpful for the design and preparation of hydrates. Multiple noncovalent analyses, in conjunction with the active chlorine, have been used to explore the origin and features of such intramolecular interaction. This work provides a comprehensive insight into the nature of the host-guest interaction, which is a necessary complement to conventional hydrates.

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