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Inorganic benzenes as the noncovalent interaction donor: a study of the π-hole interactions

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Abstract

For inorganic benzenes C3N3X3 and B3O3X3 (X = H, F, CN), the positive electrostatic potentials (π-hole) were discovered above and below the inorganic benzene ring center. Then, the π-hole interactions between the inorganic benzenes and NCH have been designed and investigated by MP2/aug-cc-pVDZ calculations. In this paper, the termolecular complexes B3O3X3···NCH···NCH, C3N3X3···NCH···NCH (X = H, F, CN) were also designed to illustrate the enhancing effects of the H···N hydrogen bond on the π-hole interactions. The π-hole interaction energy was influenced by the strength of different electron-withdrawing substituents of inorganic benzenes, gradually increasing in the order of X = H, F, CN. What’s more, the π electron densities account for 71~88% of the total electron densities, indicating the strength of interaction energy is mainly determined by π-type electron densities.

The termolecular complexes B3O3X3···NCH···NCH, C3N3X3···NCH···NCH (X = H, F, CN) were designed to illustrate the enhancing effects of the H···N hydrogen bond on the π-hole interactions.

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Acknowledgments

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

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Authors and Affiliations

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

    Runtian Chu, Xueying Zhang, 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. Runtian Chu
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  2. Xueying Zhang
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  3. Lingpeng Meng
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  4. Yanli Zeng
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Correspondence to Yanli Zeng.

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The manuscript has full control of all primary data, and the authors agree to allow the journal to review their data if requested. The authors declare no competing financial interest.

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Chu, R., Zhang, X., Meng, L. et al. Inorganic benzenes as the noncovalent interaction donor: a study of the π-hole interactions. J Mol Model 23, 335 (2017). https://doi.org/10.1007/s00894-017-3513-7

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  • DOI: https://doi.org/10.1007/s00894-017-3513-7

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