Computational studies on gas phase polyborate anions

Beckett, M.A. and Davies, R.A. and Thomas, C.D. (2014) Computational studies on gas phase polyborate anions. Computational and Theoretical Chemistry, 1044. pp. 74-79. DOI: 10.1016/j.comptc.2014.06.010

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The borate anions [B(OH)4]�, [B2O(OH)5]�, [B3O3(OH)4]�, [B3O3(OH)5]2�, [B3O3(OH)6]3�, [B4O5(OH)4]2�, [B5O6(OH)4]�, and [B7O9(OH)5]2� (2 isomers) and the neutral orthoboric and metaboric acids, B(OH)3 and B3O3(OH)3, have been structurally optimised in the gas phase at the B3LYP/6-311++G(d,p) level. Energetic data, combined with analogous data for �building blocks� H2O and [OH]�, has enabled their relative gas phase stabilities (all exothermic) to be determined using an isodesmic approach as: [B5O6(OH)4]� > [B3O3(OH)4]� > [B(OH)4]� > [B7O9(OH)5]2� > [B4O5(OH)4]2� > [B3O3(OH)5]2�. The two isomers of [B7O9(OH)5]2� have similar total energies although the �ribbon� isomer is calculated to be more stable by only 10.0 kJ mol�1. QTAIM analyses have been undertaken on all computed structures, and QTAIM charges for H, O and B atoms have been calculated. It is concluded that H-bond interactions dominate the solid-state energetics of non-metal cation polyborate salts.

Item Type: Article
Subjects: Research Publications
Departments: College of Physical and Applied Sciences > School of Chemistry
Date Deposited: 09 Dec 2014 16:29
Last Modified: 15 Jan 2016 03:46
ISSN: 2210-271X
URI: http://e.bangor.ac.uk/id/eprint/267
Identification Number: DOI: 10.1016/j.comptc.2014.06.010
Publisher: Elsevier
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