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Hydrogen Bonds01:04

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A hydrogen bond is formed when a weakly positive hydrogen atom already bonded to one electronegative atom (for example, the oxygen in the water molecule) is attracted to another electronegative atom from another polar molecule, such as water (H2O), hydrogen fluoride (HF), or ammonia (NH3). The huge electronegativity difference between the H atom (2.1) and the atom to which it is bonded (4.0 for an F atom, 3.5 for an O atom, or 3.0 for an N atom), combined with the very small size of an H atom...
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Hydrogen bonds are weak attractions between atoms that have formed other chemical bonds. One of these atoms is electronegative, like oxygen, and has a partial negative charge. The other is a hydrogen atom that has bonded with another electronegative atom and has a partial positive charge.
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Coordination compounds and complexes exhibit different colors, geometries, and magnetic behavior, depending on the metal atom/ion and ligands from which they are composed. In an attempt to explain the bonding and structure of coordination complexes, Linus Pauling proposed the valence bond theory, or VBT, using the concepts of hybridization and the overlapping of the atomic orbitals. According to VBT, the central metal atom or ion (Lewis acid) hybridizes to provide empty orbitals of suitable...
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From Molecules to Materials: Engineering New Ionic Liquid Crystals Through Halogen Bonding
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From Molecules to Materials: Engineering New Ionic Liquid Crystals Through Halogen Bonding

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Can Counter-Intuitive Halogen Bonding Be Coulombic?

Jane S Murray1, Peter Politzer1

  • 1Department of Chemistry, University of New Orleans, New Orleans, LA 70148, USA.

Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry
|April 12, 2021
PubMed
Summary

Counter-intuitive halogen bonding involves molecules with similarly signed electrostatic potentials. This study shows these interactions are Coulombic, predictable by halogen σ-hole potential and nitrogen base polarizability.

Keywords:
counter-intuitive halogen bondingelectrostatic potentialsintuitive halogen bondingpolarization.

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Area of Science:

  • Computational chemistry
  • Molecular interactions
  • Quantum chemistry

Background:

  • Intermolecular interactions are crucial in chemistry and biology.
  • Halogen bonding typically occurs between electron-deficient regions (positive electrostatic potential) and electron-rich regions (negative electrostatic potential).
  • Counter-intuitive interactions, where like charges attract, challenge conventional understanding.

Purpose of the Study:

  • To investigate counter-intuitive halogen bonding between halogen σ-holes and nitrogen bases.
  • To determine if these interactions can be accurately modeled using electrostatic and polarization effects.
  • To identify key molecular properties that predict the energy of these interactions.

Main Methods:

  • Quantum chemical calculations were performed on various halogen-bonded complexes.
  • Electrostatic potential calculations were used to characterize the interacting regions.
  • Molecular polarizability was computed for the nitrogen bases.
  • Interaction energies were analyzed and correlated with molecular properties.

Main Results:

  • Counter-intuitive halogen bonding, despite apparent charge repulsion, can be accurately described as Coulombic when electrostatics and polarization are considered.
  • The interaction energies of 20 counter-intuitive halogen bonds were well-represented by the electrostatic potential of the halogen σ-hole and the average polarizability of the nitrogen base.
  • These two properties also effectively predicted the energies of an additional 20 intuitive halogen bonding interactions.

Conclusions:

  • The study provides a quantitative model for predicting halogen bonding energies, including counter-intuitive cases.
  • Electrostatic potential and polarizability are key descriptors for understanding and predicting halogen bond strength.
  • This work advances the understanding of non-covalent interactions and their underlying electronic factors.