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Issue 15, 2015
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Pentaborate(1−) salts templated by substituted pyrrolidinium cations: synthesis, structural characterization, and modelling of solid-state H-bond interactions by DFT calculations

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Abstract

The synthesis and characterization of a series of pentaborate(1−) salts of substituted pyrrolidinium cations [C4H8NH2][B5O6(OH)4] (1), [C4H8NMe2][B5O6(OH)4] (2) [C4H8NMeH][B5O6(OH)4] (3), [(2-CH2OH)C4H7NH2][B5O6(OH)4] (4) is reported. All compounds were characterized by single-crystal XRD studies with 3 (1/2CH3COCH3) and 4 (1/2H2O) solvated. TGA/DSC analysis of the pentaborates 1–4 showed that they thermally decomposed in air at 800 °C to 2.5 B2O3, in a 2 step process involving dehydration (<250 °C) and oxidative decomposition (250–600 °C). BET analysis of materials derived thermally from the pentaborates 1 and 2 had internal porosities of <1 m2 g−1, indicating they were non-porous. All compounds show extensive supramolecular H-bonded anionic lattices. H-bond interactions are described in detail and motifs found in these and in other pentaborate structures have been examined and modelled by DFT calculations. These calculations confirm that H-bonds interactions in pentaborates are moderately strong (ca. −10 to −21 kJ mol−1) and are likely to dominate the energetics of their templated syntheses.

Graphical abstract: Pentaborate(1−) salts templated by substituted pyrrolidinium cations: synthesis, structural characterization, and modelling of solid-state H-bond interactions by DFT calculations

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Publication details

The article was received on 19 Jan 2015, accepted on 09 Mar 2015 and first published on 10 Mar 2015


Article type: Paper
DOI: 10.1039/C5DT00248F
Citation: Dalton Trans., 2015,44, 7032-7040
  • Open access: Creative Commons BY license
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    Pentaborate(1−) salts templated by substituted pyrrolidinium cations: synthesis, structural characterization, and modelling of solid-state H-bond interactions by DFT calculations

    M. A. Beckett, S. J. Coles, R. A. Davies, P. N. Horton and C. L. Jones, Dalton Trans., 2015, 44, 7032
    DOI: 10.1039/C5DT00248F

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