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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

Atomic dipole polarization in charge-transfer complexes with halogen bonding.

E V Bartashevich1, V G Tsirelson

  • 1South Ural State University, Chemistry Department, Lenin Avenue 76, Chelyabinsk, 454080, Russia. kbartash@yandex.ru

Physical Chemistry Chemical Physics : PCCP
|January 17, 2013
PubMed
Summary

This study reveals that acceptor atom dipole polarization reflects halogen bond strength in charge-transfer complexes. An exponential relationship exists between acceptor atom dipole moment and intermolecular force constant for weakly bonded complexes.

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Area of Science:

  • Chemical Physics
  • Quantum Chemistry
  • Molecular Interactions

Background:

  • Halogen bonding is a significant non-covalent interaction.
  • Understanding polarization effects is crucial for characterizing these bonds.
  • Charge-transfer complexes offer a model system to study these phenomena.

Purpose of the Study:

  • To characterize polarization effects in halogen bonding within charge-transfer complexes.
  • To investigate the relationship between molecular properties and halogen bond strength.
  • To explore the role of electron density redistribution in these interactions.

Main Methods:

  • Utilizing the Quantum Theory of Atoms in Molecules (QTAIM).
  • Employing B3LYP/6-311** Kohn-Sham wave functions for calculations.
  • Analyzing electrostatic potentials, atomic charges, and dipole moments.

Main Results:

  • Established a link between electrostatic potentials and stretching force constants via regression analysis.
  • Demonstrated that acceptor atom dipole polarization correlates with halogen bond strength.
  • Found an exponential relationship between acceptor atom dipole moment and intermolecular force constant for weak interactions.

Conclusions:

  • Dipole polarization of the acceptor atom is a key indicator of halogen bond strength.
  • The established relationships provide quantitative insights into halogen bonding.
  • This research contributes to a deeper understanding of intermolecular forces and molecular design.