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

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Abstract

The weakly coordinating binary macropolyhedral anion closo,closo-[B21H18] (B21; D3h 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.

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

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Publication details

The article was received on 17 Feb 2017, accepted on 19 Apr 2017 and first published on 19 Apr 2017


Article type: Communication
DOI: 10.1039/C7CP01074E
Citation: Phys. Chem. Chem. Phys., 2017, Advance Article
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    Binary twinned-icosahedral [B21H18] interacts with cyclodextrins as a precedent for its complexation with other organic motifs

    S. M. Eyrilmez, E. Bernhardt, J. Z. Dávalos, M. Lepšík, P. Hobza, K. I. Assaf, W. M. Nau, J. Holub, J. M. Oliva-Enrich, J. Fanfrlík and D. Hnyk, Phys. Chem. Chem. Phys., 2017, Advance Article , DOI: 10.1039/C7CP01074E

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