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From Molecules to Materials: Engineering New Ionic Liquid Crystals Through Halogen Bonding
06:44

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

Published on: March 24, 2018

Molecular mechanical perspective on halogen bonding.

Mahmoud A A Ibrahim1

  • 1School of Chemistry, University of Manchester, Oxford Road, Manchester M139PL, UK. m.ibrahim@compchem.net

Journal of Molecular Modeling
|May 31, 2012
PubMed
Summary
This summary is machine-generated.

This study reveals halogen bonding strength depends on sigma-hole and halogen atom size, with electrostatic and van der Waals interactions playing key roles. Chloromethane-Lewis base complexes were found to be unstable, challenging previous assumptions.

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Area of Science:

  • Computational Chemistry
  • Supramolecular Chemistry
  • Chemical Physics

Background:

  • Halogen bonding is a crucial noncovalent interaction.
  • Understanding halogen bonding requires accurate computational methods.
  • The role of sigma-holes in halogen bonding is well-established.

Purpose of the Study:

  • To investigate the nature and strength of halogen bonding in halo molecule-Lewis base complexes.
  • To elucidate the contributions of sigma-holes and halogen atoms to halogen bond strength.
  • To evaluate the stability of chloromethane-Lewis base complexes.

Main Methods:

  • Molecular mechanics using the positive extra-point (PEP) approach.
  • Atomic parameter contribution to the molecular interaction (APCtMI) approach.
  • Quantum mechanics (basis set superposition error corrected second-order Møller-Plesset calculations).

Main Results:

  • Halogen bonds are electrostatic and van der Waals in nature.
  • Strength increases with sigma-hole size and halogen atom size.
  • Chloromethane-Lewis base complexes are unstable due to unfavorable electrostatic interactions.

Conclusions:

  • The PEP and APCtMI approaches effectively characterize halogen bonding.
  • Halogen bond strength is modulated by electrostatic and van der Waals forces.
  • Chloromethane's ability to form stable halogen bonds with Lewis bases is limited.