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Related Experiment Video

Updated: Dec 30, 2025

From Molecules to Materials: Engineering New Ionic Liquid Crystals Through Halogen Bonding
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Interplay between Halogen Bonding and Lone Pair-π Interactions: A Computational and Crystal Packing Study.

Gilles Berger1, Jalal Soubhye1, Arie van der Lee2

  • 1Chimie Pharmaceutique Organique, Faculty of Pharmacy, Université Libre de Bruxelles (ULB), Boulevard du Triomphe, 1050 Bruxelles (Belgium).

Chempluschem
|January 29, 2020
PubMed
Summary

This study explores how halogen bonding (XB) influences the structure of modified thiophenes. Researchers found that lone pair-orbital (lp⋅⋅⋅π) interactions can work with XB, affecting molecular arrangement.

Keywords:
density functional calculationshalogen bondingnoncovalent interactionspi interactionspolymorphism

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Area of Science:

  • Supramolecular Chemistry
  • Organic Chemistry
  • Crystallography

Background:

  • Halogen bonding (XB) is a key non-covalent interaction driving molecular self-assembly.
  • Modified thiophenes offer versatile scaffolds for creating complex supramolecular structures.
  • Understanding the interplay of different non-covalent interactions is crucial for designing functional materials.

Purpose of the Study:

  • To investigate the supramolecular organization of modified thiophenes driven by N⋅⋅⋅I halogen bonding.
  • To elucidate the synergistic effects between halogen bonding and lone pair-orbital (lp⋅⋅⋅π) interactions.
  • To experimentally and computationally validate the observed structural arrangements.

Main Methods:

  • X-ray diffraction analysis of two polymorphs of a supramolecular complex.
  • Quantum mechanical calculations (ωB97X-D/6-31+G(d,p)) in the gas phase.
  • Dispersion-corrected Density-Functional Theory (DFT) calculations.

Main Results:

  • Two polymorphs exhibited distinct supramolecular arrangements controlled by halogen-bonded pyridyl and tetrafluoroiodobenzene rings.
  • One polymorph featured additional O⋅⋅⋅pyridyl and I⋅⋅⋅tetrafluoroiodobenzene lone pair-orbital (lp⋅⋅⋅π) interactions, while the other did not.
  • Quantum mechanical calculations confirmed the interplay of these interactions and corroborated longer N⋅⋅⋅I distances in the absence of lp⋅⋅⋅π interactions.

Conclusions:

  • This work presents the first experimental and computational evidence for synergy between lone pair-orbital (lp⋅⋅⋅π) interactions and halogen bonding (XB).
  • The findings highlight the importance of considering multiple non-covalent interactions for controlling supramolecular architecture.
  • This research provides insights into the rational design of ordered structures using modified thiophenes.