Nuclear Magnetic Resonance (NMR) Parameters of Transition Metal Complexes: Methods and Applications

Abstract

This article provides an overview of first‐principle computations targeted at nuclear magnetic resonance (NMR) properties of transition‐metal complexes. Recent methodological developments and illustrative applications are highlighted, all of which are rooted in density functional theory (DFT). Special attention is called to chemical applications of such NMR computations, ranging from structure elucidation of metalloenzymes to detailed interpretation of NMR spectra of paramagnetic compounds.