Correction: Capturing electronic substituent effect with effective atomic orbitals

Abstract

Correction for ‘Capturing electronic substituent effect with effective atomic orbitals’ by Gerard Comas-Vilà and Pedro Salvador, Phys. Chem. Chem. Phys., 2025, 27, 10482-10491, https://doi.org/10.1039/D5CP01299F.

---

The authors regret that two equations in the original manuscript contained errors. The correct equations are shown below.

In eqn (10), the coefficient for the I^X descriptor was incorrectly printed as 53.58. The correct coefficient is 53.38. The corrected eqn (10) is:

σ_m = 53.38I^X + 5.12R^X + 0.053 (r² = 0.950).

In eqn (12), two numerical values were inadvertently exchanged. The original equation was:

σ_p = 10.17I^X + 63.36R^X + 0.018 (r² = 0.926).

The corrected eqn (12) is:

σ_p = 63.36I^X + 10.17R^X + 0.018 (r² = 0.926).

Additional information and clarification

To prevent potential confusion regarding the descriptors, the authors wish to clarify that, as stated in the original paper, the fits in eqn (10) and (12) were originally obtained using I^X and R^X descriptors calculated for meta- and para-benzoic acid derivatives, respectively (provided in the SI). To facilitate the direct use of values reported in Table 1 (calculated for monosubstituted benzene derivatives), the following equivalent fittings are provided:

σ_m = 52.60I^X + 5.74R^X + 0.030 (r² = 0.937)

and

σ_p = 37.07I^X + 16.26R^X + 0.014 (r² = 0.942)

The authors confirm that these corrections do not change the scientific conclusions of the paper. The authors apologize for any inconvenience caused.

The Royal Society of Chemistry apologises for this error and any consequent inconvenience to authors and readers.

---