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