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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

Beckett, M.A. and Coles, S. and Davies, R.A. and Horton, P. and Jones, C.L. (2015) Pentaborate(1-) salts templated by substituted pyrrolidinium cations: synthesis, structural characterization, and modelling of solid-state H-bond interactions by DFT calculations. Dalton Transactions, 44. pp. 7032-7040. DOI: 10.1039/C5DT00248F

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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.

Item Type: Article
Subjects: Research Publications
Departments: College of Physical and Applied Sciences > School of Chemistry
Date Deposited: 19 Mar 2015 03:09
Last Modified: 08 Jan 2016 03:23
ISSN: 1477-9226
URI: http://e.bangor.ac.uk/id/eprint/3660
Identification Number: DOI: 10.1039/C5DT00248F
Publisher: Royal Society of Chemistry
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