Comparison of conformations of thiocrown ethers in solid and solution with information on conformational flipping from molecular dynamics calculations

Studies intended to elucidate the conformational behaviour of simple thiocrown ethers are described. New NMR information on solution conformation is compared with available X-ray data, and with the patterns of conformational change seen when molecular dynamics (MD) simulations are performed on several of the molecules. Suitable protocols have been evaluated for the MD study and comments are made on the structural insight which MD simulations can provide for such molecules.