13C NMR Chemical shift and crystal structure of polyethylene chains in the solid state as studied by tight-binding theory within the INDO/S framework

Abstract

Tight-binding MO calculations of the 13NMR chemical shifts and electronic structure for seven polyethylene chains taking orthorhombic and monoclinic forms have been carried out within the INDO/S sum-over-states framework, taking into account the interchain interactions. The calculations explains reasonably the experimental data. Based on these results, the interchain interactions are discussed.