All-boron fullerene exhibits a strong affinity to inorganic anions

All-boron fullerene exhibits a strong affinity to inorganic anions

Author Colherinhas, Guilherme Google Scholar
Fileti, Eudes Eterno Autor UNIFESP Google Scholar
Chaban, Vitaly V. Autor UNIFESP Google Scholar
Abstract Experimentally observed all-boron fullerene, B-80, inspires systematic investigation of its physical chemical properties and search for possible applications. We hereby report density functional theory calculations to characterize interactions of B-80 with the selected imidazolium room-temperature ionic liquids (RTILs), dimethylimidazolium nitrate and dimethylimidazolium hexafluorophosphate. Whereas the imidazolium cation exhibits a rather poor affinity to B-80, the inorganic anions form polar covalent bonds with the boron atom occupying a central position within a B-6 hexagon. Attachment of the RTIL ion pairs leads to a significant alteration of the electronic spectra, charge density distribution, valence and conduction molecular orbitals. The total binding energies keeping the RTIL@B-80 complexes together range 200250 kcal mol(-1), being higher than the energies of many interactions in chemistry. The observed phenomenon predicts an excellent solubility of B-80 in the considered RTILs, but may also reveal a poor stability of B-80 in the polar media. Our results motivate further efforts in studying the behavior of the all boron fullerene in polar environments. (C) 2017 Elsevier B.V. All rights reserved.
Keywords Boron fullerene
Ionic liquids
Binding energy
Polarization
Density functional theory
xmlui.dri2xhtml.METS-1.0.item-coverage Amsterdam
Language English
Sponsor FAPEG
CNPq
FAPESP
CAPES
Date 2017
Published in Chemical Physics Letters. Amsterdam, v. 671, p. 107-112, 2017.
ISSN 0009-2614 (Sherpa/Romeo, impact factor)
Publisher Elsevier Science Bv
Extent 107-112
Origin http://dx.doi.org/10.1016/j.cplett.2017.01.025
Access rights Open access Open Access
Type Article
Web of Science ID WOS:000395219000017
URI https://repositorio.unifesp.br/handle/11600/55006

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