Ab Initio and Crystal Structure Analysis of Like-Charged Ion Pairs

Jiali Gao, Georges Wipff

Research output: Contribution to journalArticlepeer-review

58 Scopus citations


A combined approach of crystallographic analyses and ab initio molecular orbital computations provides strong support to the previous theoretical finding of the possible existence of a stable Cl22− aggregate in water. Consistent with previous explanations, the stabilization of like-charged ion pairs in aqueous solution was rationalized by the Born model of solvation and the solvent-bridged hydrogen-bonding interactions that offset Coulombic repulsion between the two anions. Analysis of the Cambridge Structural Database revealed correlation patterns in hydrogen-bonding interaction. Further, the ab initio results were compared with those predicted using empirical potential functions and good agreement was obtained.

Original languageEnglish (US)
Pages (from-to)9610-9614
Number of pages5
JournalJournal of the American Chemical Society
Issue number25
StatePublished - Dec 1 1991


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