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Updated: May 8, 2026
From Molecules to Materials: Engineering New Ionic Liquid Crystals Through Halogen Bonding
Published on: March 24, 2018
On the physical nature of halogen bonds: a QTAIM study
Olga A Syzgantseva1, Vincent Tognetti, Laurent Joubert
1Normandy Université, COBRA UMR 6014 and FR 3038 , Université de Rouen , INSA Rouen, CNRS, 1 rue Tesniére, 76821 Mont Saint Aignan, Cedex, France.
Insights
This study investigates halogen bonds in various molecular complexes using advanced computational methods. It reveals key insights into the physical nature and stability of these interactions, crucial for understanding chemical bonding.
Area of Science:
- Computational Chemistry
- Quantum Chemistry
- Chemical Physics
Background:
- Halogen bonds are crucial non-covalent interactions.
- Understanding their physical nature is essential for predicting molecular complex stability.
Purpose of the Study:
- To conduct a detailed study on halogen bonds in complexes of various halogenated compounds with Lewis bases.
- To elucidate the physical nature and contributing factors to the stability of these halogen bonds.
Main Methods:
- Utilized Bader's Quantum Theory of Atoms-in-Molecules (QTAIM) for analysis.
- Employed the Interacting Quantum Atoms (IQA) scheme for a rigorous study of interactions.
- Examined bond critical points properties and binding energies.
Main Results:
- Provided detailed insights into the physical nature of halogen bonds.
- Analyzed the influence of primary and secondary interactions on complex stability.
- Discussed and compared the roles of electrostatics and exchange interactions.
- Established relationships between QTAIM descriptors and binding energies.
Conclusions:
- The study offers a comprehensive understanding of halogen bond characteristics.
- QTAIM and IQA schemes provide powerful tools for analyzing non-covalent interactions.
- Findings contribute to the fundamental knowledge of chemical bonding and molecular interactions.
Abstract:
In this article, we report a detailed study on halogen bonds in complexes of CHCBr, CHCCl, CH2CHBr, FBr, FCl, and ClBr with a set of Lewis bases (NH3, OH2, SH2, OCH2, OH(-), Br(-)). To obtain insight into the physical nature of these bonds, we extensively used Bader's Quantum Theory of Atoms-in-Molecules (QTAIM). With this aim, in addition to the examination of the bond critical points properties, we apply Pendás' Interacting Quantum Atoms (IQA) scheme, which enables rigorous and physical study of each interaction at work in the formation of the halogen-bonded complexes. In particular, the influence of primary and secondary interactions on the stability of the complexes is analyzed, and the roles of electrostatics and exchange are notably discussed and compared. Finally, relationships between QTAIM descriptors and binding energies are inspected.
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