Correction Cite This: ACS Catal. 2018, 8, 2364−2364
pubs.acs.org/acscatalysis
Correction to “Tuning Zr6 Metal-Organic Framework (MOF) Nodes as Catalyst Supports: Site Densities and Electron-Donor Properties Influence Molecular Iridium Complexes as Ethylene Conversion Catalysts” Mohammad R. Momeni,† Dale R. Pahls,† Dong Yang, Samuel O. Odoh, Joshua Borycz, Timothy C. Wang, Omar K. Farha, Joseph T. Hupp, Christopher J. Cramer, Laura Gagliardi,* and Bruce C. Gates* ACS Catal. 2016, 6, 235−247 (DOI: 10.1021/acscatal.5b02243) S Supporting Information *
F
ollowing publication of the original article,1 we found errors in the description of our employed computational models and in our reported computational data. Significant from a qualitative standpoint is that (1) Theory has not been capable of elucidating the nature of Site 2 in UiO-66. Neither for the originally reported proton tautomer, nor even when the node is protonated at the μ-O group on the same face on which Ir is sited, do carbonyl stretching frequencies increase as observed by the experiment, leaving unresolved the nature of the more electrophilic Ir(CO)2 fragment inferred to be present. The original authors regret their failure to have identified these errors prior to publication of the original article. There are many small and a few modest changes to individual bond lengths, carbonyl stretching frequencies, atomic partial charges, and reaction energetics, and these are all reported in detail in revised Supporting Information in order to fully correct the record. A more complete discussion of these revised data in the context of subsequent published work is also available.2 On June 16, 2016, an Expression of Concern was posted regarding this original article, alerting readers to inconsistencies in some of the computational results. The Expression of Concern has been removed upon correction of this article.
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Author Contributions †
M.R.M. and D.R.P. carried out the work required for this Correctionwork for which we also acknowledge Dr. Hakan Demir; these contributors were not authors of the original manuscript. Samuel O. Odoh was an author of the article, but did not contribute to the work that lead to the correction.
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REFERENCES
(1) Yang, D.; Odoh, S. O.; Borycz, J.; Wang, T. C.; Farha, O. K.; Hupp, J. T.; Cramer, C. J.; Gagliardi, L.; Gates, B. C. Tuning Zr6 Metal−Organic Framework (MOF) Nodes as Catalyst Supports: Site Densities and Electron-Donor Properties Influence Molecular Iridium Complexes as Ethylene Conversion Catalysts. ACS Catal. 2016, 6, 235−247. (2) 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. Tuning the Properties of Metal Organic Framework Nodes as Supports of Single-Site Catalysts: Node Modification by Atomic Layer Deposition of Aluminium. 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/acscatal.7b04241. Revised details of experimental procedures and results are reported, primarily IR and EXAFS spectra and results of DFT calculations 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 Christopher J. Cramer: 0000-0001-5048-1859 Laura Gagliardi: 0000-0001-5227-1396 Bruce C. Gates: 0000-0003-0274-4882 © XXXX American Chemical Society
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DOI: 10.1021/acscatal.7b04241 ACS Catal. 2018, 8, 2364−2364
