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Stabilisation of dianion dimers trapped inside cyanostar macrocycles

AuthorsAzofra, Luis Miguel; Elguero, José ; Alkorta, Ibon
Issue Date2020
PublisherRoyal Society of Chemistry (UK)
CitationPhysical Chemistry Chemical Physics 22: 11348-11353 (2020)
AbstractInteranionic H-bonds (IAHBs) are unfavourable interactions in the gas phase becoming favoured when anions are in solution. Dianion dimers are also susceptible to being trapped inside the cavities of cyanostar (CS) macrocycles, and thus, the formation of 2 : 2 anion : cyanostar aggregates is mainly supported by three kinds of interactions: IAHBs between the dianions, π-π stacking between the confronted cyanostars, and the presence of an intricate network of multiple C(sp)H⋯O H-bonds between cyanostar ligands and the anionic moieties. An analysis of the interaction energies supported by NBO reveals a slight cooperative effect of the CSs on the IAHB stabilisation.
Publisher version (URL)http://dx.doi.org/10.1039/d0cp01321h
Identifiersdoi: 10.1039/d0cp01321h
issn: 1463-9076
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