Erratum to: Computational ¹⁹F NMR. 1. General features

1 Erratum to: Theor Chem Acc (2012) 131:1140 DOI 10.1007/s00214-012-1140-z

Owing to an erroneous interchange of literature experimental data in the original publication, the interpretation of the computed results for uranium chlorofluorides should be partly modified as follows.

The ¹⁹F spectra reported by Downs (ref. [17]) for UF _n Cl_6−n could, in some cases, be assigned with confidence owing to their splitting patterns: this holds for UF₅Cl (A₄X), cis-UF₄Cl₂ (A₂X₂) and mer-UF₃Cl₃ (A₂X). (However, the assignment for cis-UF₄Cl₂ was only tentative)

However, we erroneously swapped the entries for each spin pair in the above compounds, which led to a seemingly better agreement with the calculations. In the paper we had suggested that, while the general performance of the calculations was unsatisfactory, individual trends in ¹⁹F chemical shifts were correct for each of the above molecules. However, after reordering the data this appears not to be the case; the correlation is poor even for the above compounds. The affected items are Tables 1 and 4 (pairs of experimental shifts for UF₅Cl, cis-UF₄Cl₂ and mer-UF₃Cl₃ should be exchanged), and Fig. 5. For brevity, the revised situation is depicted in Fig. 1 (which replaces Fig. 5). General trends (Fig. 1) are unchanged since the interval spanned by UF _n Cl_6−n is just ca. 40 ppm, over a full range of 1,300 ppm. The overall conclusions are, therefore, not affected.

Fig. 5

Correlation of experimental with calculated ¹⁹F chemical shifts of uranium chlorofluorides