All-boron fullerene exhibits a strong affinity to inorganic anions
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2017
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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@B80 complexes together range 200–250 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.
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Boron fullereneIonic liquids, Binding energy, Polarization, Density functional theory
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COLHERINHAS, Guilherme; FILETI, Eudes Eterno; CHABAN, Vitaly V. All-boron fullerene exhibits a strong affinity to inorganic anions. Chemical Physics Letters, Amsterdam, v. 671, p. 107-112, 2017. DOI: 10.1016/j.cplett.2017.01.025. Disponível em: https://www.sciencedirect.com/science/article/pii/S0009261417300386. Acesso em: 15 set. 2023.