An introduction to one- and two-dimensional lineshape analysis of chemically exchanging systems

Abstract

Molecules are dynamic entities, and understanding intra- and inter-molecular reactions and changes in conformation is one of the most fascinating, important and complex subjects in NMR. Conformational changes and chemical reactions result in observed spins exchanging between different magnetic environments, and the sensitivity of NMR spectra to such dynamic processes has been recognised since the earliest days of the field. Careful analysis of such spectra, acquired using one- or two-dimensional experiments, can provide insight into structural, thermodynamic, kinetic and mechanistic aspects of the underlying exchange process. The theoretical principles of these lineshape analysis methods will be introduced in this article, alongside a practical discussion of calculation methods, data acquisition and analysis software.

Keywords

• Lineshape analysis
• Molecular interactions
• Titrations
• Ligand binding
• Dynamic NMR