Recent advances in stereodynamics and conformational analysis by dynamic NMR and theoretical calculations

Abstract

Dynamic NMR spectroscopy can determine energy barriers due to internal motion over the range of about 4.5-23 kcalmol-1. Conformational analysis of the frozen conformations can be simulated and interpreted by reliable theoretical calculations based mainly on density functional theory (DFT). The same calculations can identify transition states and predict the values of energy barriers involved in stereodynamic processes. This review describes recent advances in the experimental and theoretical approaches used in the field of the stereodynamic analysis, reporting a number of examples taken from the recent literature. © 2010 Wiley-VCH Verlag GmbH & Co. KGaA.