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Updated: Jan 26, 2026

From Molecules to Materials: Engineering New Ionic Liquid Crystals Through Halogen Bonding
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Modeling halogen bonding with planewave density functional theory: Accuracy and challenges.

Shi Jun Ang1, Cher Tian Ser2, Ming Wah Wong1,2

  • 1NUS Graduate School for Integrative Sciences and Engineering, University Hall, Tan Chin Tuan Wing, #04-02, 21 Lower Kent Ridge, Singapore 119077, Singapore.

Journal of Computational Chemistry
|April 6, 2019
PubMed
Summary

This study benchmarks density functional theory (DFT) methods for halogen bonding (XB) calculations. PBE-PAW shows significant overbinding, but dispersion corrections improve accuracy for aromatic halogen bonds.

Keywords:
CCSD(T)benchmarkhalogen bondingnon-covalent interactionsplanewave DFT

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Area of Science:

  • Solid-state chemistry
  • Computational chemistry
  • Quantum chemistry

Background:

  • Halogen bonding (XB) is gaining interest in solid-state applications.
  • Accurate computational methods are crucial for understanding XB interactions.

Purpose of the Study:

  • To benchmark planewave DFT methods for geometry and interaction energies of halogen-bonded complexes.
  • To evaluate the performance of PBE-PAW with and without dispersion corrections for lone-pair (LP) and aromatic (AR) type XB.

Main Methods:

  • Utilized planewave density functional theory (DFT) with PAW and USPP pseudopotentials.
  • Compared results against high-level coupled-cluster (CCSD(T)) and Møller-Plesset perturbation (MP2) theories.
  • Investigated both isolated dimers and periodic crystal structures.

Main Results:

  • PBE-PAW generally reproduced geometries but significantly overbound LP-type XB dimers.
  • Grimme's D3 dispersion corrections improved MP2 agreement for AR-type dimers.
  • PBE-PAW methods slightly underestimated XB lengths in periodic crystals.

Conclusions:

  • PBE-PAW requires careful consideration of dispersion corrections for accurate XB interaction energies.
  • Dispersion corrections improve AR-type XB calculations but can worsen LP-type overbinding.
  • Planewave PBE methods provide reasonable, though slightly underestimated, XB lengths in periodic systems.