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Computational studies on gas phase polyborate anions

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Computational studies on gas phase polyborate anions. / Beckett, M.A.; Davies, R.A.; Thomas, C.D.
In: Computational and Theoretical Chemistry, Vol. 1044, 22.06.2014, p. 74-79.

Research output: Contribution to journal › Article › peer-review

HarvardHarvard

Beckett, MA, Davies, RA & Thomas, CD 2014, 'Computational studies on gas phase polyborate anions', Computational and Theoretical Chemistry, vol. 1044, pp. 74-79. https://doi.org/10.1016/j.comptc.2014.06.010

APA

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

CBE

Beckett MA, Davies RA, Thomas CD. 2014. Computational studies on gas phase polyborate anions. Computational and Theoretical Chemistry. 1044:74-79. https://doi.org/10.1016/j.comptc.2014.06.010

MLA

Beckett, M.A., R.A. Davies and C.D. Thomas. "Computational studies on gas phase polyborate anions". Computational and Theoretical Chemistry. 2014, 1044. 74-79. https://doi.org/10.1016/j.comptc.2014.06.010

VancouverVancouver

Beckett MA, Davies RA, Thomas CD. Computational studies on gas phase polyborate anions. Computational and Theoretical Chemistry. 2014 Jun 22;1044:74-79. doi: 10.1016/j.comptc.2014.06.010

Author

Beckett, M.A. ; Davies, R.A. ; Thomas, C.D. / Computational studies on gas phase polyborate anions. In: Computational and Theoretical Chemistry. 2014 ; Vol. 1044. pp. 74-79.

RIS

TY - JOUR

T1 - Computational studies on gas phase polyborate anions

AU - Beckett, M.A.

AU - Davies, R.A.

AU - Thomas, C.D.

PY - 2014/6/22

Y1 - 2014/6/22

N2 - 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.

AB - 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.

U2 - 10.1016/j.comptc.2014.06.010

DO - 10.1016/j.comptc.2014.06.010

M3 - Article

VL - 1044

SP - 74

EP - 79

JO - Computational and Theoretical Chemistry

JF - Computational and Theoretical Chemistry

SN - 2210-271X

ER -