Conformational Analysis of Flexible Compounds with Chemical Shift Simulation

Abstract

Conformational analyses of flexible compounds with a chemical shift simulation method are described. It is known that NMR chemical shifts reflect the molecular structure, and hence, our method of analysis utilizes chemical shifts. Our newly developed chemical shift simulation method together with molecular dynamic calculation succeeded in the conformational analysis of the flexible compounds; cyclophanes, dicarboxylate complexes of Sn (IV) porphyrins and supramolecular complexes.