Correction: A reduced radial potential energy function for the halogen bond and the hydrogen bond in complexes B⋯XY and B⋯HX, where X and Y are halogen atoms

Abstract

Correction for ‘A reduced radial potential energy function for the halogen bond and the hydrogen bond in complexes B⋯XY and B⋯HX, where X and Y are halogen atoms’ by Anthony C. Legon, Phys. Chem. Chem. Phys., 2014, 16, 12415–12421.

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In the published version of the article Phys. Chem. Chem. Phys., 2014, 16, 12415–12421, the following statement should have been made: ‘In correcting the ab initio-calculated dissociation energies D_σ for basis set superposition error (BSSE), it was necessary for numerical stability to exclude the CABS singles correction term^1,2 from the BSSE correction in the case of the complexes containing Br and I atoms (namely B⋯Br₂, B⋯BrCl, B⋯ICl, B⋯HBr and B⋯HI).’ It has become possible recently to recalculate the BSSE corrections with inclusion of CABS singles. The changes that result are not significant, as indicated below.

The revised D_σ values that result when CABS singles are included for Br- and I-containing complexes are shown in the revised Tables 1′, 2′ and 3′, available as ESI.† Complexes B⋯F₂, B⋯Cl₂, B⋯ClF, B⋯HF and B⋯HCl did not require CABS singles exclusion and their D_σ values are accordingly as in the original versions of the tables. All the D_σ values for Br- and I-containing complexes are systematically increased, with an average increase of 0.3 kJ mol⁻¹. These increases have no visible effect on revised versions of Fig. 1, 2 and 3. This is clear when the results of revised linear least-squares fits, shown in eqn (3′), (4′) and (5′), respectively, are compared with the original eqn (3), (4) and (5), both sets of which are given below.

D_σ/(kJ mol⁻¹) = 1.50(3){k_σ/(N m⁻¹)} − 0.29(23) (3′)

D_σ/(kJ mol⁻¹) = 1.47(3){k_σ/(N m⁻¹)} − 0.21(21) (3)

D_σ/(kJ mol⁻¹) = 1.47(3){k_σ/(N m⁻¹)} − 0.02(36) (4′)

D_σ/(kJ mol⁻¹) = 1.45(3){k_σ/(N m⁻¹)} − 0.06(35) (4)

D_σ/(kJ mol⁻¹) = 1.52(3){k_σ/(N m⁻¹)} − 1.94(36) (5′)

D_σ/(kJ mol⁻¹) = 1.53(3){k_σ/(N m⁻¹)} − 1.8(3) (5)

All changes are less than the stated experimental error and none of the conclusions drawn in the article are affected.

I thank Dr Grant Hill (University of Sheffield) for help with the calculation of the BSSE corrections in which CABS singles were included.

The Royal Society of Chemistry apologises for these errors and any consequent inconvenience to authors and readers.

References

1. G. Knizia and H.-J. Werner, J. Chem. Phys., 2008, 128, 154103.
2. G. Knizia, T. B. Adler and H.-J. Werner, J. Chem. Phys., 2009, 130, 054104.

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Footnote

† Electronic supplementary information (ESI) available. See DOI: 10.1039/c4cp90149e

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