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DOI: 10.1039/C8CP91727B (Correction) Phys. Chem. Chem. Phys., 2018, 20, 12323-12323

Correction: The stability of biradicaloid versus closed-shell [E(μ-XR)]2 (E = P, As; X = N, P, As) rings. Does aromaticity play a role?†

Rafael Grande-Aztatzi *a, Jose M. Mercero b and Jesus M. Ugalde a
aKimika Fakultatea, Euskal Herriko Unibertsitatea (UPV/EHU), and Donostia International Physics Center (DIPC), P.K. 1072, 20080 Donostia, Euskadi, Spain. E-mail: aztatzi26@gmail.com
bIZO-SGI SGiker, Euskal Herriko Unibertsitatea (UPV/EHU), and Donostia International Physics Center (DIPC), P.K. 1072, 20080 Donostia, Euskadi, Spain

Received 10th April 2018 , Accepted 10th April 2018

First published on 20th April 2018

Abstract

Correction for ‘The stability of biradicaloid versus closed-shell [E(μ-XR)]2 (E = P, As; X = N, P, As) rings. Does aromaticity play a role?’ by Rafael Grande-Aztatzi et al., Phys. Chem. Chem. Phys., 2016, 18, 11879–11884.

We would like to inform the reader of a correction that needs to be made to our previous publication. The energy differences (ΔE) between the planar and butterfly isomers of the [P(μ-PH)]2, [P(μ-AsH)]2, and [As(μ-AsH)]2 compounds are incorrectly reported to be −98.9, −176.3 and −180.7 kcal mol−1, respectively, on page 11882 and in Table 1. The correct values are −47.3, −46.4, and −44.1 kcal mol−1, respectively, which appeared in the Table S1 of the supporting information.†

Thus the correct sentence should read “However, when N is substituted by heavier atoms, like P or As, the butterfly isomer turns out to be the most stable isomer, by 47.3 kcal mol−1 for [P(μ-PH)]2 and 46.4 kcal mol−1 for [P(μ-AsH)]2, and by 27.7 kcal mol−1 for [As(μ-PH)]2 and 44.1 kcal mol−1 for [As(μ-AsH)]2”.

The corrected version of Table 1 is given below.

Table 1 Relative energies at the MCQDPT level, and the lowest frequency and geometry parameters of the MCSCF(2,2)/aug-cc-pVTZ optimizations. ΔE in kcal mol−1, νmin in cm−1, bond lengths in Å, bond angles and dihedral angles in degrees
[P(μ-AsH)]2 [As(μ-PH)]2
N P As N P As
Planar
ΔE 0.0 0.0 0.0 0.0 0.0 0.0
ν min 338.6 175.8 39.3 238.6 102.3 −19.8
E-X 1.684 2.055 2.333 1.814 2.268 2.453
E-E 2.580 3.308 3.393 2.814 3.494 3.531
X-H 0.990 1.396 1.508 0.992 1.400 1.510
E-X-E 100.0 107.2 93.3 101.8 100.5 92.1
X-E-X 80.0 77.9 86.7 78.2 100.8 87.6
X-E-E-X 180.0 176.5 179.9 180.0 180.0 167.8
Butterfly
ΔE 21.5 −47.3 −46.4 17.2 −27.7 −44.1
ν min 468.4 234.5 148.4 280.9 192.1 127.0
E-X 1.760 2.212 2.333 1.893 2.339 2.450
E-E 2.084 2.206 2.170 2.337 2.445 2.463
X-H 1.004 1.410 1.516 1.004 1.409 1.515
E-X-E 72.6 58.8 55.4 76.2 63.0 60.3
X-E-X 80.1 82.1 84.3 78.1 80.4 81.6
X-E-E-X 106.0 98.6 97.5 106.4 98.4 98.1

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

Footnote

† Electronic supplementary information (ESI) available: See DOI: 10.1039/c8cp91727b
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