NMR Chemical Shifts Based on Band Theory

Nuclear shielding offers microscopic information about the stereochemical and crystal structures of polymers which in turn are important factors in understanding physical properties. Details of electronic structure can also be deduced from nuclear shielding data, and this is also important in controlling physical properties [1]. In order to obtain the information about the electronic structure of polymers from nuclear shielding, it is necessary to use a theoretical approach in addition to an experimental one.