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From Molecules to Materials: Engineering New Ionic Liquid Crystals Through Halogen Bonding
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Modeling cooperative effects in halogen-bonded infinite linear chains.

Francisco Adasme-Carreño1, Jans Alzate-Morales, Joel Ireta

  • 1Centro de Bioinformática y Simulación Molecular (CBSM), Facultad de Ingeniería, Universidad de Talca, 1 Poniente 1141, Casilla 721, Talca, Chile. fadasmec@utalca.cl.

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Summary

Non-additivity in halogen bonds (XB) shows significant cooperativity in cyanogen halide chains (77%) but less in 4-halopyridines (21%). This interaction can be modeled by local and dipole-dipole terms, revealing distinct XB natures.

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Area of Science:

  • Supramolecular Chemistry
  • Computational Chemistry

Background:

  • Non-additivity in noncovalent interactions enhances molecular assembly strength.
  • Halogen bonding (XB) is a directional noncovalent interaction known for cooperativity.

Purpose of the Study:

  • Investigate cooperativity in infinite linear chains of cyanogen halides and 4-halopyridines.
  • Analyze the strength and nature of cooperativity in halogen bonds.

Main Methods:

  • Density functional theory (DFT) calculations were employed.
  • Analysis of local and long-range interaction terms.

Main Results:

  • Cyanogen halide chains exhibit high cooperativity (up to 77%), while 4-halopyridines show lower cooperativity (below 21%).
  • Halogen bond non-additivity is modeled as a sum of nearest-neighbor interactions and dipole-dipole attractions.
  • Distinct natures of XBs were revealed: cyanogen halides show short-range repulsion, while 4-halopyridines include attractive contributions.

Conclusions:

  • Both systems behave as effective point dipoles concerning cooperative effects.
  • Understanding non-additive effects in halogen bonding is crucial for molecular modeling.