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Related Concept Videos

Halogens03:01

Halogens

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Group 17 elements, known as halogens, are nonmetals. At room temperature, fluorine and chlorine are gases, bromine is a liquid, and iodine a solid. Astatine is a highly unstable radioactive element, so currently, most of its properties are unknown due to its short half-life. Tennessine is a synthetic element also predicted to be in this group. 
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Many covalent molecules have central atoms that do not have eight electrons in their Lewis structures. These molecules fall into three categories:
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The mathematical expression known as the wave function, ψ, contains information about each orbital and the wavelike properties of electrons in an isolated atom. When atoms are bound together in a molecule, the wave functions combine to produce new mathematical descriptions that have different shapes. This process of combining the wave functions for atomic orbitals is called hybridization and is mathematically accomplished by the linear combination of atomic orbitals. The new orbitals that...
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Ions are atoms or molecules bearing an electrical charge. A cation (a positive ion) forms when a neutral atom loses one or more electrons from its valence shell, and an anion (a negative ion) forms when a neutral atom gains one or more electrons in its valence shell. Compounds composed of ions are called ionic compounds (or salts), and their constituent ions are held together by ionic bonds: electrostatic forces of attraction between oppositely charged cations and anions. 
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Updated: Mar 29, 2026

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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Polynuclear Superhalogen Anions with Heterovalent Central Atoms.

David Mekhael1, Piotr Skurski1,2, Iwona Anusiewicz1

  • 1Laboratory of Quantum Chemistry, Faculty of Chemistry, University of Gdańsk, Wita Stwosza 63, 80-308 Gdansk, Poland.

Molecules (Basel, Switzerland)
|March 28, 2026
PubMed
Summary

This study introduces novel polynuclear superhalogen anions with heterovalent central atoms, exhibiting remarkable electronic stability and potential as weakly coordinating anions. Aluminum atoms enhance cluster stability, preventing fragmentation in these unique chemical species.

Keywords:
ab initio calculationsmolecular anionspolynuclear heterovalent superhalogens

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Area of Science:

  • * Inorganic Chemistry
  • * Computational Chemistry
  • * Materials Science

Background:

  • * Superhalogen anions are highly stable anionic species with electron affinities exceeding typical halogens.
  • * Polynuclear anions offer tunable electronic and structural properties.
  • * Weakly coordinating anions (WCAs) are crucial in catalysis and synthesis due to their minimal interference with reactive species.

Purpose of the Study:

  • * To explore a new class of polynuclear superhalogen anions with heterovalent central atoms from Groups 13 and 15.
  • * To investigate the electronic stability and structural properties of these novel anions.
  • * To assess their potential application as weakly coordinating anions.

Main Methods:

  • * Computational identification of low-energy isomers using the Coalescence Kick method.
  • * Geometry optimization and electronic stability assessment using MP2/aug-cc-pVDZ and OVGF methods.
  • * Analysis of fragmentation pathways and weakly coordinating ability via molecular electrostatic potential (ESP).

Main Results:

  • * Novel polynuclear superhalogen anions with the general formula (Xn Y n' F_{(3n+5n')+1})^{- } were identified.
  • * All investigated anions demonstrated exceptional electronic stability with vertical electron detachment energies (VDEs) between 10.70 and 12.37 eV.
  • * Aluminum incorporation significantly enhanced cluster stability, acting as a
  • glue
  • and suppressing fragmentation.

Conclusions:

  • * The synthesized heterovalent polynuclear superhalogen anions possess high electronic stability.
  • * Aluminum-containing clusters exhibit superior stability compared to non-metallic analogs.
  • * These anions show promise as effective weakly coordinating anions due to homogeneous charge distribution in boron-based frameworks.