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Computational screening of bimetal-functionalized Zr6O8 MOF nodes for methane C–H bond activation

Pahls, D. R.; Ortuño, M. A.; Winegar, P. H.; Cramer, C. J.; Gagliardi, L.
Inorg. Chem. 2017, 56, 8739 (doi:10.1021/acs.inorgchem.7b01334).

Zr-based metal–organic frameworks (MOFs) are promising supports for copper-based catalysts able to activate methane. Homo- and heterobimetal-functionalized NU-1000 MOF nodes were selected to computationally screen the effect of ancillary metals for C–H bond activation, allowing us to establish a systematic correlation between activation free energies and chemical descriptors.