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Influence of the nature of hydrogen halides and metal cations on the interaction types between borazine and hydrogen halides

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Abstract

The interactions between the H atom of borazine and hydrogen halide (HX, X = F, Cl, Br, and I) have been studied systematically. Four structures (a, b, c, and d) have been observed. The cyclic structure a is combined through a NH···X hydrogen bond and a BH···HX dihydrogen bond, a NH···X hydrogen bond and a BH···X halogen-hydride interaction are responsible for the cyclic structure b, structures c and d are maintained by a dihydrogen bond and a halogen-hydride interaction, respectively. Structures a and b are stable in energy, while structures c and d are unstable in energy. Structures a and b can transform each other through structure c or d. The interaction mode and strength are related to the nature of HX. The cation-π interaction of borazine with Li+ and Mg2+ causes a change in the interaction mode in structures a and b, and has an enhancing effect on the interaction strength in a and b.

The interaction modes between the H atom of borazine and hydrogen halide (HX, X = F, Cl, Br, and I) can be regulated by the nature of HX and cations.

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Acknowledgments

This work was supported by the National Natural Science Foundation of China (51278443), the Outstanding Youth Natural Science Foundation of Shandong Province (JQ201006), and the Program for New Century Excellent Talents in University.

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Authors and Affiliations

  1. The Laboratory of Theoretical and Computational Chemistry, School of Chemistry and Chemical Engineering, Yantai University, Yantai, 264005, People’s Republic of China

    Hongying Zhuo, Qingzhong Li, Xiulin An, Wenzuo Li & Jianbo Cheng

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  1. Hongying Zhuo
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  2. Qingzhong Li
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  3. Xiulin An
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  4. Wenzuo Li
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  5. Jianbo Cheng
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Correspondence to Qingzhong Li.

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Zhuo, H., Li, Q., An, X. et al. Influence of the nature of hydrogen halides and metal cations on the interaction types between borazine and hydrogen halides. J Mol Model 20, 2089 (2014). https://doi.org/10.1007/s00894-014-2089-8

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  • DOI: https://doi.org/10.1007/s00894-014-2089-8

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