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Updated: Jan 31, 2026

From Molecules to Materials: Engineering New Ionic Liquid Crystals Through Halogen Bonding
Published on: March 24, 2018
Theoretical and conceptual DFT study of pnicogen- and halogen-bonded complexes of PH2X---BrCl
Junyong Wu1, Hua Yan2, Aiguo Zhong2
1School of Pharmaceutical and Materials Engineering, Taizhou University, Taizhou, Zhejiang, 318000, China. nfjywu@163.com.
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. Graphical abstract 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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