Please use this identifier to cite or link to this item: http://hdl.handle.net/10553/74569
Title: Stabilisation of dianion dimers trapped inside cyanostar macrocycles
Authors: Azofra Mesa, Luis Miguel 
Elguero, José
Alcorta, Ibon
UNESCO Clasification: 2307 Química física
Issue Date: 2020
Journal: Physical Chemistry Chemical Physics 
Abstract: Interanionic 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, p–p stacking between the confronted cyanostars, and the presence of an intricate network of multiple C(sp2 )HO 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.
URI: http://hdl.handle.net/10553/74569
ISSN: 1463-9076
DOI: 10.1021/acs.jpca.9b10681
Source: Physical chemistry chemical physics [ISSN 1463-9076], 22, 11348-1353 (Abril 2020)
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