13C NMR chemical shift and electronic structure of a three-dimensional polyacetylene crystal by ab initio tight binding MO theory

Abstract

The NMR chemical shift of a three-dimensional polyacetylene crystal in the orthorhombic form was calculated by a combination of ab initio tight-binding MO theory and the sum-over-states method of the chemical shift theory within the STO-3G minimal basis set, in order to elucidate the inter-molecular interaction effect of the 13C NMR chemical shift and electronic structure, as associated with the crystallographic form. The effects of inter- and intra-chain on the 13C NMR chemical shift and the electronic structure were reasonably evaluated.