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Comparison of the directionality of the halogen, hydrogen, and lithium bonds between HOOOH and XF (X = Cl, Br, H, Li)

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Abstract

Detailed electrostatic potential (ESP) analyses were performed to compare the directionality of halogen bonds with those of hydrogen bonds and lithium bonds. To do this, the interactions of HOOOH with the molecules XF (X = Cl, Br, H, Li) were investigated. For each molecule, the percentage of the van der Waals (vdW) molecular surface that intersected with the ESP surface was used to roughly quantify the directionality of the halogen/hydrogen/lithium bond associated with the molecule. The size of the region of intersection was found to increase in the following order: ClF < BrF < HF < LiF. The maximum ESP in the region of intersection, V S, max, was observed to become more positive according to the sequence ClF < BrF < HF < LiF. For ClF and BrF, the positive electrostatic potential was concentrated in a very small region of the vdW molecular surface. On the other hand, for HF and LiF, the positive electrostatic potential was more diffusely scattered across the vdW surface than for ClF and BrF. Also, the optimized geometries of the dipolymers HOOOH··· XF (X = Cl, Br, H, Li) indicated that halogen bonds are more directional than hydrogen bonds and lithium bonds, consistent with the results of ESP analyses.

Electrostatic potential (ESP) contour maps in the xz plane of ClF and BrF

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Acknowledgments

Contract grant sponsors: National Natural Science Foundation of China (21371045 and 21373075), Natural Science Foundation of Hebei Province (B2015205045 and B2014205109), Education Department Foundation of Hebei Province (ZH2012106 and ZD20131037).

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Authors and Affiliations

  1. College of Chemistry and Material Sciences, Hebei Normal University, Shijiazhuang, 050024, China

    Lixun Liu, Lingpeng Meng, Xueying Zhang & Yanli Zeng

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  1. Lixun Liu
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  2. Lingpeng Meng
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Correspondence to Yanli Zeng.

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Liu, L., Meng, L., Zhang, X. et al. Comparison of the directionality of the halogen, hydrogen, and lithium bonds between HOOOH and XF (X = Cl, Br, H, Li). J Mol Model 22, 52 (2016). https://doi.org/10.1007/s00894-016-2919-y

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  • DOI: https://doi.org/10.1007/s00894-016-2919-y

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