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Clˉ as the halogen bond acceptor: studies on strong halogen bonds

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Abstract

The Clˉ anion as the halogen bond acceptor, the diiodotetrafluoroethane I(CF2)2I and its derivatives I(MF2)nI (M = C, Si, Ge, Sn) as the halogen bond donor, and the strong halogen bonds could be formed. The halogen bonds between I(MF2)nI and Clˉ have been designed and investigated by Moller–Plesset perturbation/aug-cc-pVDZ calculations together with the aug-cc-pVDZ-pp basis set for iodine and stannum. The halogen bonds in the I(MF2)nI∙∙∙Clˉ complexes are strong, which are apparently related to the group IV elements, becoming stronger along the sequence of M = Si, C, Ge, Sn. Accompanied with increasing number (n) of MF2 unit, the halogen bonds (M = Si, Ge, Sn) also become stronger. The energy decomposition analyses reveal that the exchange energy contributes most in forming these halogen-bonded interactions. In the meantime, the electrostatic energy is also a significant factor for the I∙∙∙Clˉ interactions. The halogen bonds of I(MF2)nI∙∙∙Clˉ(M = C, Ge, Sn) belong to partial-covalent interactions, while they are noncovalent interactions when M = Si.

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Acknowledgements

This project was supported by the National Natural Science Foundation of China (Contract Nos: 21371045, 21373075), and the Natural Science Foundation of Hebei Province (Contract Nos: B2015205045, B2015205210). Thanks are also due to the Education Department of Hebei Province of China through innovative hundred talents support program (SLRC2017041).

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  1. Institute of Computational Quantum Chemistry, College of Chemistry and Material Science, Hebei Normal University, Shijiazhuang, 050024, People’s Republic of China

    Jiaojiao Wang, Zheng Sun, Lingpeng Meng & Yanli Zeng

  2. National Demonstration Center for Experimental Chemistry Education, Hebei Normal University, Shijiazhuang, 050024, People’s Republic of China

    Yanli Zeng

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  1. Jiaojiao Wang
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Wang, J., Sun, Z., Meng, L. et al. Clˉ as the halogen bond acceptor: studies on strong halogen bonds. Struct Chem 29, 503–511 (2018). https://doi.org/10.1007/s11224-017-1047-3

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