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An ionic compound is stable because of the electrostatic attraction between its positive and negative ions. The lattice energy of a compound is a measure of the strength of this attraction. The lattice energy (ΔHlattice) of an ionic compound is defined as the energy required to separate one mole of the solid into its component gaseous ions. For the ionic solid sodium chloride, the lattice energy is the enthalpy change of the process:
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Core-level binding energies describe electrostatic potentials at nuclei for ionic liquids.

Frances K Towers Tompkins1, Ekaterina Gousseva1, Roger A Bennett1

  • 1Department of Chemistry, University of Reading, Reading, UK. k.r.j.lovelock@reading.ac.uk.

Physical Chemistry Chemical Physics : PCCP
|October 6, 2025
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Summary

Core-level binding energies measured by X-ray photoelectron spectroscopy (XPS) serve as effective electronic descriptors for ionic liquids (ILs). These energies quantitatively correlate with calculated electrostatic potentials, aiding in the prediction of IL properties for applications.

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Area of Science:

  • Physical Chemistry
  • Materials Science
  • Computational Chemistry

Background:

  • Ionic liquids (ILs) possess tunable properties driven by electrostatic interactions.
  • Developing accurate electronic descriptors for ILs is crucial for understanding and optimizing their applications.
  • Core-level binding energies (E_B(core)) from X-ray photoelectron spectroscopy (XPS) are potential experimental descriptors.

Purpose of the Study:

  • To establish core-level binding energies (E_B(core)) as reliable descriptors of electrostatic potentials (V_n) in ionic liquids (ILs).
  • To validate the quantitative relationship between experimental E_B(core) and calculated V_n using computational methods.
  • To explore the implications of these descriptors for predicting IL behavior and designing new ILs for specific applications.

Main Methods:

  • Utilized ab initio molecular dynamics (AIMD) simulations to calculate the electrostatic potential at nuclei (V_n).
  • Measured core-level binding energies (E_B(core)) experimentally using X-ray photoelectron spectroscopy (XPS).
  • Performed quantitative correlation analysis between experimental E_B(core) and calculated V_n for various elements in ILs.

Main Results:

  • Demonstrated clear, quantitative linear correlations between experimental E_B(core) and calculated V_n for C, N, S, O, and F in both IL cations and anions.
  • Established E_B(core) as chemically interpretable descriptors reflecting electrostatic interactions within ILs.
  • Showcased the potential of V_n for characterizing IL interactions with surfaces and interfaces.

Conclusions:

  • Core-level binding energies (E_B(core)) are effective and chemically interpretable electronic descriptors for ionic liquids (ILs).
  • This work enables the prediction of optimal IL compositions for targeted applications by correlating experimental and computational data.
  • The findings open new avenues for investigating IL interactions at surfaces and interfaces.