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Binary twinned-icosahedral [B21H18]- interacts with cyclodextrins as a precedent for its complexation with other organic motifs

AutorEyrilmez, S. M.; Bernhardt, E.; Dávalos, J.Z. ; Lepšík, M.; Hobza, P.; Assaf, K. I.; Nau, W. M.; Holub, J.; Oliva, José M. ; Fanfrlík, J.; Hnyk, D.
Fecha de publicación2017
EditorRoyal Society of Chemistry (Great Britain)
CitaciónPhysical Chemistry Chemical Physics 19: 11748- 11752 (2017)
ResumenThe weakly coordinating binary macropolyhedral anion closo,closo-[BH] (B21; D symmetry) has been synthesized using a simplified strategy compared to that in the literature. While gas-phase complexes of B21 with β- and γ-cyclodextrin (CD) were detected using ESI FT-ICR spectrometric measurements, α-CD did not bind to the B21 guest. This spectroscopic evidence has been interpreted using quantum-chemical computations, showing that β- and γ-CD are able to interact with B21 due to their larger cavities, in contrast to the smaller α-CD. The hydridic B-H vectors of the B21 anion interact with K counterions and, via dihydrogen bonding, also with the partially positively charged hydrogens of the CD sugar units in the modeled β- and γ-CD complexes. In summary, it has been shown by combined spectrometric/computational analysis that macropolyhedral boron hydride anions with two counterions can form stable complexes with β- and γ-CD in the gas phase, offering a new perspective for the future investigation of this remarkable anion in the areas of supramolecular and medicinal chemistries.
Identificadoresdoi: 10.1039/c7cp01074e
issn: 1463-9076
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