Heterogeneous Ziegler-Natta catalysts: 13C chemical shift calculations for model MgCl2/Donor adducts

MgCl2-supported Ziegler-Natta Catalysts (ZNCs) have been introduced in the polyolefin industry over 40 years ago with resounding success. Nevertheless they are still the subject of a controversial debate on the nature and structure of the active surfaces. The main objective of this project, in collaboration with the Radboud Universiteit Nijmegen, is to implement a state-of-art NMR methodology to shed light on the active constructs involved in the catalytic process at the molecular level. The approach features advanced solid-state QNMR characterizations of real-world catalysts and model systems thereof, and integrated periodic DFT modeling studies including calculations of solid-state-NMR chemical shifts for the interpretation/prediction of the experimental spectra. Initial results of the latter part are presented here.