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. ) for UFnCl6−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 UFnCl6−n is just ca. 40 ppm, over a full range of 1,300 ppm. The overall conclusions are, therefore, not affected.
We thank Dr. Georg Schreckenbach for alerting us of this mistake.