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

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Published on: March 24, 2018

Cooperative effects and optimal halogen bonding motifs for self-assembling systems.

Xin Cindy Yan¹, Patric Schyman, William L Jorgensen

¹Department of Chemistry, Yale University , New Haven, Connecticut 06520-8107, United States.

The Journal of Physical Chemistry. A

|April 1, 2014

Summary

This study explores halogen bonding in brominated imidazole and pyridine complexes. Computational methods reveal cooperative effects and optimal structures for designing self-assembling materials.

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Area of Science:

Supramolecular Chemistry
Materials Science
Computational Chemistry

Background:

Halogen bonding is a key interaction in crystal engineering and self-assembly due to its directionality and tunable strength.
Brominated imidazole and pyridine derivatives are promising building blocks for supramolecular architectures.

Purpose of the Study:

To investigate multiply halogen bonded complexes of brominated imidazole and pyridine.
To assess the potential of these complexes in constructing self-assembling architectures.
To understand cooperative effects in halogen bonding.

Main Methods:

Density Functional Theory (DFT) calculations.
Molecular Mechanics (OPLS/CM1Ax) calculations.
Analysis of dimers with 1-10 halogen bonds.

Main Results:

Maximal binding energies ranging from 3-36 kcal/mol were observed.
Cooperative (nonadditive) effects were identified, influenced by polarization, secondary interactions, and ring spacers.
Four structural motifs were found to optimize halogen bonding.

Conclusions:

The study identified key factors governing halogen bond strength and cooperativity in imidazole-pyridine systems.
Computational methods, particularly OPLS/CM1Ax, show excellent agreement with DFT for large systems.
Findings support the utility of these computational approaches for designing novel self-assembling supramolecular structures.