Deriving General Energy Predictors for Pnictogen Bonding
Jan Langwald1,2, Antonio Frontera1
1Institute of Inorganic and Materials Chemistry, University of Cologne, Cologne, Germany.
Chemistry (Weinheim an Der Bergstrasse, Germany)
|July 16, 2026
Summary
This study develops energy predictors for pnictogen bonding. Researchers correlated quantum chemical calculations with topological analysis to understand these interactions and differentiate pure pnictogen bonds from those with secondary interactions.
Area of Science:
- Computational Chemistry
- Supramolecular Chemistry
- Chemical Physics
Background:
- Pnictogen bonding is a significant noncovalent interaction.
- Understanding pnictogen bonding is crucial for predicting molecular assembly and material properties.
Purpose of the Study:
- To derive reliable energetic predictors for pnictogen bonding interactions.
- To investigate the relationship between pnictogen bond strength and quantum chemical descriptors.
- To differentiate between pure pnictogen bonds and those involving secondary interactions.
Main Methods:
- Comprehensive quantum chemical calculations using PBE0-D3/def2-TZVP.
- Analysis of interaction energies for Lewis acids PnF3 and F2PnX with various Lewis bases.
- Topological analysis via Bader's Quantum Theory of Atoms in Molecules (QTAIM).
Main Results:
- Established linear correlations between interaction energies and potential energy densities at bond critical points.
- Demonstrated that increasing pnictogen atom size, polarizability, and σ-hole intensity enhances secondary noncovalent interactions.
- Successfully differentiated between pure pnictogen bonding and combined interactions.
Conclusions:
- Proposed general energy predictors for pure pnictogen bond energies.
- Highlighted the importance of distinguishing pure pnictogen bonds from those with secondary interactions for accurate chemical understanding.
- Provided insights into the factors governing the strength and nature of pnictogen bonds.
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