Azofra Luis Miguel, Elguero José, Alkorta Ibon
CIDIA-FEAM (Unidad Asociada al Consejo Superior de Investigaciones Científicas, CSIC, avalada por el Instituto de Ciencia de Materiales de Sevilla, Universidad de Sevilla), Instituto de Estudios Ambientales y Recursos Naturales (i-UNAT), Universidad de Las Palmas de Gran Canaria (ULPGC), Campus de Tafira, 35017, Las Palmas de Gran Canaria, Spain.
Phys Chem Chem Phys. 2020 May 28;22(20):11348-11353. doi: 10.1039/d0cp01321h. Epub 2020 May 6.
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, π-π stacking between the confronted cyanostars, and the presence of an intricate network of multiple C(sp)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.
阴离子间氢键（IAHBs）在气相中是不利的相互作用，但当阴离子处于溶液中时则变得有利。双阴离子二聚体也容易被困在氰基星（CS）大环的腔内，因此，2:2阴离子:氰基星聚集体的形成主要由三种相互作用支持：双阴离子之间的IAHBs、相对的氰基星之间的π-π堆积，以及氰基星配体与阴离子部分之间存在复杂的多个C(sp)HO氢键网络。NBO支持的相互作用能分析表明，CSs对IAHB稳定化有轻微的协同作用。
