title: Single-Site Organozirconium Catalyst Embedded in a Metal-Organic Framework.
abstract: A structurally well-defined mesoporous Hf-based metal-organic framework (Hf-NU-1000) is employed as a well-defined scaffold for a highly electrophilic single-site d(0) Zr-benzyl catalytic center. This new material Hf-NU-1000-ZrBn is fully characterized by a variety of spectroscopic techniques and DFT computation. Hf-NU-1000-ZrBn is found to be a promising single-component catalyst (i.e., not requiring a catalyst/activator) for ethylene and stereoregular 1-hexene polymerization.
authors.affiliation: Department of Chemistry, Northwestern University , Evanston, Illinois 60208, United States.
authors.forename: Rachel C
authors.initials: RC
authors.lastname: Klet
authors.affiliation: Department of Chemistry, Supercomputing Institute, and Chemical Theory Center, University of Minnesota , Minneapolis, Minnesota 55455, United States.
authors.forename: Samat
authors.initials: S
authors.lastname: Tussupbayev
authors.affiliation: Department of Chemistry, Supercomputing Institute, and Chemical Theory Center, University of Minnesota , Minneapolis, Minnesota 55455, United States.
authors.forename: Joshua
authors.initials: J
authors.lastname: Borycz
authors.affiliation: Chemical Sciences and Engineering Division, Argonne National Laboratory , Argonne, Illinois 60439, United States.
authors.forename: James R
authors.initials: JR
authors.lastname: Gallagher
authors.affiliation: Department of Chemistry, Northwestern University , Evanston, Illinois 60208, United States.
authors.forename: Madelyn M
authors.initials: MM
authors.lastname: Stalzer
authors.affiliation: Chemical Sciences and Engineering Division, Argonne National Laboratory , Argonne, Illinois 60439, United States.|School of Chemical Engineering, Purdue University , West Lafayette, Indiana 47907, United States.
authors.forename: Jeffrey T
authors.initials: JT
authors.lastname: Miller
authors.affiliation: Department of Chemistry, Supercomputing Institute, and Chemical Theory Center, University of Minnesota , Minneapolis, Minnesota 55455, United States.
authors.forename: Laura
authors.initials: L
authors.lastname: Gagliardi
authors.affiliation: Department of Chemistry, Northwestern University , Evanston, Illinois 60208, United States.
authors.forename: Joseph T
authors.initials: JT
authors.lastname: Hupp
authors.affiliation: Department of Chemistry, Northwestern University , Evanston, Illinois 60208, United States.
authors.forename: Tobin J
authors.initials: TJ
authors.lastname: Marks
authors.affiliation: Department of Chemistry, Supercomputing Institute, and Chemical Theory Center, University of Minnesota , Minneapolis, Minnesota 55455, United States.
authors.forename: Christopher J
authors.initials: CJ
authors.lastname: Cramer
authors.affiliation: Department of Chemistry, Northwestern University , Evanston, Illinois 60208, United States.
authors.forename: Massimiliano
authors.initials: M
authors.lastname: Delferro
authors.affiliation: Department of Chemistry, Northwestern University , Evanston, Illinois 60208, United States.|Department of Chemistry, Faculty of Science, King Abdulaziz University , Jeddah, Saudi Arabia.
authors.forename: Omar K
authors.initials: OK
authors.lastname: Farha