Nuclear Magnetic Resonance: A Spectroscopic Probe to Understand the Electronic Structure and Reactivity of Molecules and Materials

Abstract

This Perspective focuses on the ability of chemical shift to identify and characterize the electronic structure and associated reactivity of molecules and materials. After a general introduction on NMR parameters, we will show selected examples where the chemical shift of various NMR active nuclei has been used to investigate and understand electronic properties, with a particular focus on organometallic compounds and inorganic materials with relevance to catalysis. We will demonstrate how the NMR parameter of probe molecules and ligands can be used to elucidate the nature of active sites and how they can help to understand and predict their reactivity. Lastly, we will give an overview over recent advances in deciphering metal NMR parameters. Overall, we show how chemical shift is a reactivity descriptor that can be analyzed and understood on a molecular level.