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Prof. Yanli Zeng, Dr. Wenjie Wu, Dr. Xiaoyan Li, Prof. Shijun Zheng and Prof. Lingpeng Meng Influence of the Li⋅⋅⋅π Interaction on the H/X⋅⋅⋅π Interactions in HOLi⋅⋅⋅C6H6⋅⋅⋅HOX/XOH (X=F, Cl, Br, I) Complexes ChemPhysChem 14

Article first published online: 28 MAR 2013 | DOI: 10.1002/cphc.201300075

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Under the influence: MP2 calculations and the quantum theory of atoms in molecules are used to study the influence of the Li⋅⋅⋅π interaction on the interactions in HOLi⋅⋅⋅C6H6⋅⋅⋅HOX/XOH (X=F, Cl, Br, I) complexes (see picture). Results show that the addition of the Li⋅⋅⋅π interaction to benzene weakens the H⋅⋅⋅π and X⋅⋅⋅π interactions, and that the effect of the Li⋅⋅⋅π interaction on the hydrogen bond is greater than that on the halogen bond.

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