Binary twinned-icosahedral [B21H18]− interacts with cyclodextrins as a precedent for its complexation with other organic motifs. Issue 19 (28th April 2017)

• Record Type: Journal Article
• Authors: Eyrilmez, Saltuk M.; Bernhardt, Eduard; Dávalos, Juan Z.; Lepšík, Martin; Hobza, Pavel; Assaf, Khaleel I.; Nau, Werner M.; Holub, Josef; Oliva-Enrich, Josep M.; Fanfrlík, Jindřich; Hnyk, Drahomír
• Is Part Of: Physical chemistry chemical physics. Volume 19:Issue 19(2017)
• Page Start: 11748
• Page End: 11752
• Publication Date: 2017-04-28
• Subjects: Chemistry, Physical and theoretical -- Periodicals; 541.3
• DOI: 10.1039/c7cp01074e
• Languages: English
• ISSNs: 1463-9076

Abstract

Abstract : A macropolyhedral boron hydride anion with two counterions can form stable complexes with β- and γ-cyclodextrin in the gas phase. Abstract : The weakly coordinating binary macropolyhedral anion closo, closo -[B21 H18 ] − (B21 ; D 3h symmetry) has been synthesized using a simplified strategy compared to that in the literature. While gas-phase complexes ofB21 with β- and γ-cyclodextrin (CD) were detected using ESI FT-ICR spectrometric measurements, α-CD did not bind to theB21 guest. This spectroscopic evidence has been interpreted using quantum-chemical computations, showing that β- and γ-CD are able to interact withB21 due to their larger cavities, in contrast to the smaller α-CD. The hydridic B–H vectors of theB21 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.