A number of metal-organic frameworks (MOFs) employ Zr6O8 clusters as secondary building units (e.g., the UiO-6n series, NU-901, and NU-1000). Open faces on these nodes, whether accidental (i.e., owing to defects) or a fundamental characteristic of the MOF structure, provide well defined sites for the anchoring of other metal-oxide species engineered to have tailored catalytic properties. Theoretical methods can play a key role assisting in the characterization of such species when prepared experimentally, in rationalizing their observed reactivity, and, importantly, in proposing prior to synthesis targets predicted to exhibit particularly favorable reactivity for specific transformations. This talk will focus primarily on the role theory has played in studying the character of transition-metal catalysts deposited on Zr6O8 nodes and the degree to which reactivities, especially those associated with C-H bond activation reactions, can be tuned with appropriate synthetic design. (Image credit: M. Ortuño and V. Bernales)

Activation of light hydrocarbons by catalysts supported on metal-organic framework nodes

255th National Meeting (2018)

The official archive and repository for all ACS Meetings & Expositions abstracts and select posters or presentations.