Correction: Double aromaticity in a BBe₆H₆⁺ cluster with a planar hexacoordinate boron structure

Abstract

Correction for ‘Double aromaticity in a BBe₆H₆⁺ cluster with a planar hexacoordinate boron structure’ by Amlan J. Kalita et al., Chem. Commun., 2020, 56, 12597–12599, https://doi.org/10.1039/D0CC05668E.

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In the original paper, the authors used the M06-2X/Def2-TZVP level of theory to study the BBe₆H₆⁺ cluster, finding this to be a minimum on the potential energy surface. Subsequent harmonic frequency calculations undertaken on the geometries from the MP2 and CCSD levels of theory, and using these same ab initio methods, highlighted that there are a number of imaginary frequencies associated with the computed geometry for the BBe₆H₆⁺ (D_6h) geometry originally published. However, the D_3d structure is a minimum at the MP2 level of theory.

Further calculations have shown that the energy difference between the D_3d and D_6h structures is relatively small (less than 1 kcal mol⁻¹).

Results of the supporting calculations are available in an additional supplementary information (SI) file, available at https://doi.org/10.1039/D0CC05668E.

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

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