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The Myth of "Anti-Electrostatic" Bonds
1Computer-Chemistry Center, Department of Chemistry and Pharmacy, Friedrich-Alexander-University Erlangen-Nuernberg, Erlangen, Germany.
Journal of Computational Chemistry
|May 29, 2026
Summary
This study re-evaluates "anti-electrostatic" complexes, finding they align with electrostatic models when counterions are included. Computational chemistry confirms charge-dipole interactions and σ-hole bonding in these systems.
Area of Science:
- Chemical bonding theories
- Computational chemistry
- Electrostatics
Background:
- Some halogen- or hydrogen-bonded complexes of like-charged ions were termed "anti-electrostatic."
- Previous analyses neglected counterion effects, invalidating their electrostatic models.
Purpose of the Study:
- To rigorously test the electrostatic model for like-charged ion complexes.
- To investigate the role of counterions and charge-dipole interactions in bonding.
Main Methods:
- Ab initio and Density Functional Theory (DFT) calculations were employed.
- Gas-phase and counterion-inclusive models were simulated.
- Empirical dispersion corrections and solvation effects were assessed.
Main Results:
- Calculations confirm that the complexes are consistent with electrostatic bonding principles.
- A point-charge model accurately emulates gas-phase chloride-iodine substituted anion interactions.
- Inclusion of counterions yielded positive VS(max) values at the iodine σ-hole.
Conclusions:
- Observed "anti-electrostatic" complexes do not contradict established electrostatic models.
- Counterions are crucial for accurate bonding analysis in these systems.
- Charge-dipole interactions and σ-hole characteristics are key bonding features.
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