Structure Analysis of Flexible Compounds with NMR Chemical Shift Simulation

Abstract

NMR chemical shifts reflect the molecular structure. Hence, variation in local environment affects chemical shielding and the change in chemical shifts of nuclei provides valuable information about the relative arrangement of the nuclei with respect to the substituents. The chemical shift changes caused by the nearby substituents can thus be applicable to the conformational analysis. Here, the details of the conformational analysis of highly flexible compounds, the configurational assignment of chiral secondary alcohols, and the elucidation of the structures of supramolecular complexes in solution will be discussed.