Correction to “In Silico Analysis of the Electronic Delocalization in Some Double Fused-Ring Metallabenzenes”

The authors noticed that Figure 7 of the original article is incorrect due it was reporting NICS values instead values (which is equivalent to NICSzz or equivalent to the negative of the zz component of the shielding tensor). In this correction, the values are plotted correctly in Figure 1.

Figure 1.

profiles are depicted and split into two set for clearness. The orientation of the molecules has been described in Scheme 1 of the original article: the molecular plane was placed on the xy plane, perpendicular to the z-axis. The external magnetic field was oriented parallel to the z-axis.

With this update, some changes must be considered in the main article. Thus, the first paragraph of the Induced Magnetic Field section must be reconsidered as

“The induced magnetic field was employed in this set of metallic cycles. As mentioned in the Computational Details section, its z-component or , was used in the current work. The more negative values, the more diatropic the system is. All the molecules analyzed in the current work presented a similar response in shape and magnitude to the borazine’s response. Benzene¹ and borazine² were employed as the reference of aromatic and “weak aromatic” molecules, respectively. (Borazine is considered as “weak aromatic” or “low aromatic” because is not equally delocalized as benzene, due to the difference of electronegativities of boron and nitrogen atoms.)² All the metallabenzenoids analyzed in this work presented a paratropic region around the center of the ring but some of them presented a small diatropic response around 1 Å above and below of the molecular plane. Borazine’s value of the calculated at R = 0 (molecular plane) was 10.4 ppm and calculated at R = 1 (1 Å above or below of the molecular plane) was −6.1 ppm. In benzene, the values were −16.4 and −30.7 ppm, respectively. In borazine and benzene it is necessary to consider that σ electrons are more localized than π electrons and their local paramagnetic contributions generate a paratropic region around the ring’s center, which is clearer in borazine due to the less delocalized π electrons compared with benzene’s π electrons. Thus, all the metallacycles could be considered as “weak aromatic” compounds in terms of the induced magnetic field.”

The second paragraph of the Conclusions section is rewritten as follows:

“According to the induced magnetic field results the molecules could be catalogued as “weak aromatic” systems. Their response was similar in shape and magnitude to borazine’s response. But phosphines groups could “interfere” in this measurement (such as in 2 and 9), due to the diatropic contribution of atomic nuclei; for this reason, the MICD analysis was performed.”

The line of the third paragraph of the Conclusions:

“The non-planar rings in 4, and 6 are diatropic with the results, but the MICD values indicate a “weak aromatic” response if the total strength current is integrated.”

should now read

“The MICD values of 4 and 6 indicate a “weak aromatic” response if the total strength current is integrated. Considering this MICD values and according with its values and its no planar structure, 6 could be considered as a no aromatic compound”.

The authors apologize with the readers and colleagues for any confusion caused.