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From Molecules to Materials: Engineering New Ionic Liquid Crystals Through Halogen Bonding
Published on: March 24, 2018
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Comparative computational study of model halogen-bonded complexes of FKrCl
Jerelle A Joseph1, Sean A C McDowell1
1Department of Biological and Chemical Sciences, The University of the West Indies, Cave Hill, Barbados.
The Journal of Physical Chemistry. A
|October 16, 2014
Summary
This study suggests the FKrCl molecule is metastable and potentially synthesizable under cryogenic conditions. It also explores its halogen-bonded complexes and the strengthening of intermolecular interactions with additional noncovalent bonds.
Area of Science:
- Quantum chemistry
- Chemical physics
Background:
- The FKrCl molecule, a rare gas halide, is of interest due to its potential metastability.
- Understanding noncovalent interactions in such systems is crucial for predicting their stability and reactivity.
Purpose of the Study:
- To investigate the stability and potential synthesis of the FKrCl molecule using quantum chemical calculations.
- To explore the properties of FKrCl in halogen-bonded complexes and compare them with related molecules.
- To analyze the cooperative effects of multiple noncovalent interactions on intermolecular bond strengths.
Main Methods:
- High-level quantum chemical calculations were employed to study the FKrCl molecule.
- Properties of FKrCl and its complexes (FKrCl···Y) were computed at various theoretical levels.
- Comparisons were made with analogous complexes of FCl and FKrH.
Main Results:
- Calculations indicate that FKrCl is metastable and may be synthesized under cryogenic conditions.
- FKrCl forms weak halogen-bonded complexes with molecules like FH and H2O.
- Cooperative effects in trimers (Z···FKrCl···Y) showed a strengthening of intermolecular interactions based on the type of noncovalent bond.
Conclusions:
- The FKrCl molecule presents a viable target for experimental synthesis under specific conditions.
- The study elucidates the nature of halogen bonding and cooperative noncovalent interactions involving rare gas compounds.
- The relative strengths of intermolecular interactions were quantified, revealing a hierarchy from halogen bonds to lithium bonds.
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