The Myth of “Anti-Electrostatic” Bonds

Clark T (2026)

Publication Type: Journal article

Publication year: 2026

Journal

Journal of Computational Chemistry Wiley-Blackwell

Book Volume: 47

Article Number: e70410

Journal Issue: 14

DOI: 10.1002/jcc.70410

Abstract

Some specific halogen- or hydrogen-bonded complexes between ions of like charge have been described as “anti-electrostatic.” However, the analyses of the bonding in these complexes have not used a valid electrostatic model because, for instance, the effect of counterions has been neglected. Complete and appropriate ab initio and DFT studies are now reported that confirm that the observed complexes do not contradict an electrostatic model of their bonding, as must be the case. Indeed, a simple point-charge emulates the gas-phase behavior of the chloride ion interacting with an iodine-substituted anion to give a metastable minimum because of charge-dipole interactions. Inclusion of counterions in the calculations gives positive VS(max) values at the iodine σ-hole. The effects of an empirical dispersion correction and solvation were investigated.

Authors with CRIS profile

Timothy Clark Computer-Chemie-Centrum (CCC)

How to cite

APA:

Clark, T. (2026). The Myth of “Anti-Electrostatic” Bonds. Journal of Computational Chemistry, 47(14). https://doi.org/10.1002/jcc.70410

MLA:

Clark, Timothy. "The Myth of “Anti-Electrostatic” Bonds." Journal of Computational Chemistry 47.14 (2026).

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