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

  • Junyong WuEmail author
  • Hua Yan
  • Aiguo Zhong
  • Hao Chen
  • Yanxian Jin
  • Guoliang Dai
Original Paper


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.

Graphical abstract

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


Pnicogen bond Halogen bond Conceptual DFT NCI SAPT 



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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Copyright information

© Springer-Verlag GmbH Germany, part of Springer Nature 2019

Authors and Affiliations

  1. 1.School of Pharmaceutical and Materials EngineeringTaizhou UniversityZhejiangChina
  2. 2.School of Chemical Biology and Materials EngineeringSuzhou University of Science and TechnologySuzhouChina

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