Dependence of the electronic structure on the chain geometry in stereoregular polypropylene: an exploratory theoretical study

Ab initio RHF/STO-3G band structure calculations are carried out on extended regular polypropylene chains (isotactic helical, syndiotactic helical, and zigzag planar) to assess qualitatively the dependence of the energy band structure and density of states on the molecular geometry. It is found that discrimination between the two syndiotactic form should be possible from spectral features in the valence region of corresponding PS spectra.