Correction to “Metal–Organic Framework Nodes as Nearly Ideal

Addition/Correction pubs.acs.org/JACS

Cite This: J. Am. Chem. Soc. XXXX, XXX, XXX−XXX

Correction to “Metal−Organic Framework Nodes as Nearly Ideal Supports for Molecular Catalysts: NU-1000- and UiO-66-Supported Iridium Complexes” Mohammad R. Momeni,‡ Dale R. Pahls,‡ Dong Yang, Timothy C. Wang, Omar K. Farha, Joseph T. Hupp, Christopher J. Cramer, Laura Gagliardi,* and Bruce C. Gates* J. Am. Chem. Soc. 2015, 137, 7391−7396. DOI: 10.1021/jacs.5b02956 S Supporting Information *

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n the original article cited above, we discovered errors in the description of the computational models employed and in the reported computational results. Although reported values for many individual phenomena (e.g., carbonyl stretching frequencies, atomic partial charges, and energetics) change by small to moderate amounts (as described in full in the revised Supporting Information (SI)), the two qualitative conclusions that are most affected by the corrected computational results are the following: (1) The nature of Site 2 in UiO-66 remains poorly understood. The higher frequency carbonyl stretches observed by experiment and assigned to a more electrophilic Ir(CO)2 fragment bound to such a site are not predicted for the tautomer presented in the original paper, nor even for a node made more electrophilic by outright protonation (new data in revised SI). (2) The reaction paths computed for ethylene dimerization and shown in a corrected Figure 6 supplied in the revised SI show little influence of the computed Ir binding sites on the rate-determining step for this reaction. Subsequent studies that further compare these corrected results (as well as results predicted for ethylene hydrogenation) to those predicted for other decorated Zr6 MOFs are available.1 The original authors regret their failure to have identified these errors prior to publication of the original article. On July 7, 2016, an Expression of Concern was posted on the original article alerting readers to inconsistencies in the computational results that may compromise the analysis and discussion. The Expression of Concern has been removed upon correction of the article.

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Christopher J. Cramer: 0000-0001-5048-1859 Laura Gagliardi: 0000-0001-5227-1396 Bruce C. Gates: 0000-0003-0274-4882 Author Contributions ‡

M.R.M. and D.R.P. carried out the work required for this Correctionwork for which we also acknowledge Dr. Hakan Demir; these contributors were not authors of the original manuscript. Samuel O. Odoh, with the agreement of all coauthors, is removed as an author of the article.

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REFERENCES

(1) Yang, D.; Momeni, M. R.; Demir, H.; Pahls, D. R.; Rimoldi, M.; Wang, T. C.; Farha, O. K.; Hupp, J. T.; Cramer, C. J.; Gates, B. C.; Gagliardi, L. Faraday Discuss. 2017, 201, 195−206.

ASSOCIATED CONTENT

S Supporting Information *

The Supporting Information is available free of charge on the ACS Publications website at DOI: 10.1021/jacs.7b02871. List of specific corrections to the originally published text, including corrected figures, and a corrected version of the original SI in which various computed metric, energetic, and vibrational frequency data were updated and the computational methods description was expanded, along with related tables and figures (PDF)

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AUTHOR INFORMATION

ORCID

Timothy C. Wang: 0000-0002-2736-2488 Omar K. Farha: 0000-0002-9904-9845 Joseph T. Hupp: 0000-0003-3982-9812 © XXXX American Chemical Society

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DOI: 10.1021/jacs.7b02871 J. Am. Chem. Soc. XXXX, XXX, XXX−XXX