Addition/Correction pubs.acs.org/JPCC
Correction to “Computationally Guided Discovery of Catalytic Cobalt-Decorated Metal−Organic Framework for Ethylene Dimerization” Varinia Bernales, Aaron B. League, Zhanyong Li, Neil M. Schweitzer, Aaron W. Peters, Rebecca K. Carlson, Joseph T. Hupp, Christopher J. Cramer, Omar K. Farha, and Laura Gagliardi* J. Phys. Chem. C 2016, 120 (41), 23576−23583. DOI: 10.1021/acs.jpcc.6b07362 S Supporting Information *
Upon revisitation of key structures in Cycle III for Ni-AIM+NU1000, we determined that lower energy conformations of singlets 1, 3, 6, and 7 were available compared to those originally reported and that the structure reported for 4 was in error. When these new energies are employed, we find the entire reaction path to occur without departure from the ground-state surface (which has singlet spin multiplicity) and in Table 1, the computed enthalpies of 6, TS6−7, 7, 3, TS3−4, and 4 for Ni-AIM+NU-1000 should read −38.4, −26.9 (11.5), −50.3, −24.7, −14.8 (9.9), and −19.4. In the text on p 23580 and in Table 1, the elementary activation enthalpy for TS6−7 should be 11.5, and for TS3−4, 9.9. The Supporting Information has been replaced with an updated version including the new structures and corrections to tables of thermochemical values, and updated Figures 4 and 5 are provided here. These changes in enthalpies do NOT affect the turnoverlimiting activation enthalpy (for conversion of intermediate 2 through TS2−3) nor do they affect the original observation that selectivity for 1-butene vs further oligomerization to 1-hexene is expected to be sensitive to ethylene partial pressure. Below are updated graphics for Figures 4 and 5.
Figure 5.
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ASSOCIATED CONTENT
S Supporting Information *
The Supporting Information is available free of charge on the ACS Publications website at DOI: 10.1021/acs.jpcc.7b03864. Full experimental and computational methods, details of cycles I and II as characterized by theory, and Cartesian coordinates and electronic energies for all computational species (PDF)
Figure 4.
© XXXX American Chemical Society
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DOI: 10.1021/acs.jpcc.7b03864 J. Phys. Chem. C XXXX, XXX, XXX−XXX
