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Theoretical and conceptual DFT study of pnicogen- and halogen-bonded complexes of PH2X---BrCl

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Abstract

The pnicogen and halogen bonding interactions in the PH2X---BrCl(X = H, F, OH, OCH3 and CH3) complexes have been studied at the MP2/aug-cc-pVTZ level. Analysis of interaction energies shows that the pnicogen-bonded structures are less stable than the corresponding halogen-bonded structures. The pnicogen and halogen bonds were also studied by conceptual DFT reactivity indices. Noncovalent interaction (NCI) and SAPT analysis reveals that the dispersion interactions dominate the pnicogen-bonded complexes of PH2X---BrCl in nature, while the halogen-bonded complexes are dominantly electrostatic energy.

It is found that the local softness s+ or s−on the basic center P of PH2X is related to the interaction energies (ΔECP) of halogen- or pnicogen-bonded complexes.

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Acknowledgments

This study was supported by grants from the National Science Foundations of China (21203135). This research is also supported by the first class subject of Zhejiang chemical engineering and Technology (Taizhou University).

Part of the calculations in this research were performed at the ScGrid of Supercomputing Center.

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Authors and Affiliations

  1. School of Pharmaceutical and Materials Engineering, Taizhou University, Taizhou, Zhejiang, 318000, China

    Junyong Wu, Hua Yan, Aiguo Zhong, Hao Chen & Yanxian Jin

  2. School of Chemical Biology and Materials Engineering, Suzhou University of Science and Technology, Suzhou, China

    Guoliang Dai

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  1. Junyong Wu
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  2. Hua Yan
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  3. Aiguo Zhong
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  4. Hao Chen
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Correspondence to Junyong Wu.

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Wu, J., Yan, H., Zhong, A. et al. Theoretical and conceptual DFT study of pnicogen- and halogen-bonded complexes of PH2X---BrCl. J Mol Model 25, 28 (2019). https://doi.org/10.1007/s00894-018-3905-3

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  • DOI: https://doi.org/10.1007/s00894-018-3905-3

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