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COMMUNICATION
ChemComm
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DOI: 10.1039/C9CC00642G
Foundation under award CHE-1704063 for the theoretical
calculations that were carried out on resources of the Extreme
Science and Engineering Discovery Environment (XSEDE), which
is supported by the National Science Foundation through grant
ACI-1053575. This work was performed in part at the San Diego
Nanotechnology Infrastructure (SDNI) of U.C. San Diego, a
member of the National Nanotechnology Coordinated
Infrastructure, which is supported by the National Science
Foundation (Grant ECCS-1542148). M.K. is supported by the
Department of Defense (DoD) through the National Defense
Science and Engineering Graduate (NDSEG) Fellowship
Program. M.K. would like to thank Korey P. Carter (Lawrence
Berkeley National Lab) for helpful discussions.
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Figure 5. M06-L computed bond lengths (Å) in ortho-UiO-66-I cluster models of
DMNP bonded (left) and transition state for nucleophilic attack of water to the P
center (right) (ArO = 4-nitrophenoxide). Gray, white, red, blue, light purple, dark
purple and green represent C, H, O, N, P, I, and Zr atoms, respectively.
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Conflict of Interest
There are no conflicts to declare.
G. C. Shearer, S. Chavan, J. Ethiraj, J. G. Vitillo, S. Svelle, U.
Olsbye, C. Lamberti, S. Bordiga, K. P. Lillerud, Chem.
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AUTHOR INFORMATION
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Priimagi, G. Resnati, G. Terraneo, Chem. Rev. 2016, 116,
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Chem. Chem. Phys. 2013, 15, 11178-11189.
a) K. P. Carter, M. Kalaj, A. Kerridge, C. L. Cahill, Cryst. Eng.
Comm. 2018, 20, 4916-4925; b) K. P. Carter, M. Kalaj, R. G.
Surbella, III, L. C. Ducati, J. Autschbach, C. L. Cahill, Chem.
Eur. J. 2017, 23, 15355-15369; c) K. P. Carter, R. G.
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Corresponding Author
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