Correction to “Density Functional Calculations for Prediction of 57Fe

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Correction to “Density Functional Calculations for Prediction of Mossbauer Isomer Shifts and Quadrupole Splittings in β‑Diketiminate Complexes”

57

Fe

Sean F. McWilliams, Emma Brennan-Wydra, K. Cory MacLeod, and Patrick L. Holland* ACS Omega 2017, 2 (6), 2594−2806. DOI: 10.1021/acsomega.7b00595

I

n the publication, there were several errors in Table 12. In the column for S, the first six entries should have been 0, 1, 2, 0, 1, and 2 (since 0, 1, and 2 are the possible values of S for each of the high-spin iron(II) compounds LtBuFeCH3 and Me Me,Me L Fe(η5-Ind)). The correct values of S were used for the computations, and therefore the paper’s interpretations and conclusions are the same. We regret this error. Table 12. Comparison of Computed 57Fe Mössbauer Parameters for Various Spin States for Three β-Diketiminate Complexes compound tBu

L FeCH3

Me Me,Me

L

Me Me,Me

L

Fe(η5-Ind)k

Fe(CO)3

Sa 0 1 2 0 1 2 1/2 3/2

exp. δb

0.48 0.68 0.12

calc. δ def2-TZVP calc. δ CP(PPP)/ (mm s−1)c def2-TZVP (mm s−1)d 0.22 0.39 0.47 0.58 0.70 0.79 0.12 0.49

0.24 0.40 0.48 0.58 0.70 0.80 0.13 0.50

exp. |ΔEQ| (mm s−1)e

1.74 1.07 0.77

calc. |ΔEQ| def2-TZVP (mm s−1)f

calc. |ΔEQ| CP(PPP)/ def2-TZVP (mm s−1)g

1.11 2.33 2.14 3.70 1.02 2.15 0.79 1.11

1.40 2.28 2.10 3.91 0.89 2.23 0.89 1.09

T (K)h ref j 80

21

80

22

80

19

Received: August 25, 2017 Published: September 20, 2017 © 2017 American Chemical Society

5973

DOI: 10.1021/acsomega.7b01252 ACS Omega 2017, 2, 5973−5973