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Updated: May 30, 2026

From Molecules to Materials: Engineering New Ionic Liquid Crystals Through Halogen Bonding

From Molecules to Materials: Engineering New Ionic Liquid Crystals Through Halogen Bonding

Published on: March 24, 2018

Theoretical study on cooperativity effects between anion-π and halogen-bonding interactions.

Carolina Estarellas¹, Antonio Frontera, David Quiñonero

¹Department of Chemistry, Universitat de les Illes Balears, Crta. Valldemossa, km 7.5, Palma, 07122, Spain.

Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry

|August 20, 2011

Summary

This study reveals cooperative effects between lone pair-π (lp-π) or anion-π and halogen-bonding interactions. These interactions influence each other, even at distances over 9 Å, as confirmed by computational and experimental data.

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Area of Science:

Supramolecular Chemistry
Computational Chemistry
Chemical Physics

Background:

Lone pair-π (lp-π) and anion-π interactions are crucial in molecular recognition.
Halogen bonding is a significant non-covalent interaction.

Purpose of the Study:

To analyze the interplay between lp/anion-π and halogen-bonding interactions.
To investigate cooperativity effects when these interactions coexist.
To understand how these interactions mutually influence each other.

Main Methods:

Ab initio computational methods to determine energetic and geometric features.
Bader's theory of

Main Results:

Cooperative effects observed between lp/anion-π and halogen-bonding interactions.
Interactions influence each other even at distances > 9 Å.
Charge density variations at critical points characterize interaction strength.

Conclusions:

The study elucidates the synergistic relationship between lp/anion-π and halogen bonding.
Computational and experimental data (CSD) confirm these findings.
Understanding these interactions is key for designing novel molecular systems.