A Study on a New Barium (Ii) Cryptate by Nmr Spectra and Molecular Dynamics Method

Abstract The structure and conformation of the complex [BaL](ClO4)2·MeCN have been studied by NMR spectra and molecular dynamics method in CD3CN solution. The coordination geometry of barium(II) is distorted, tricapped trigonal prism, in which the six nitrogen atoms of the imine compose the prism and three pyridyl nitrogen atoms are capping atoms forming nine coordinated structure. Key Words: NMRBariumCryptateMolecular Dynamics