Theoretical study of the dependence of the valence electronic levels on the tacticity and conformation of acrylonitrile model oligomers

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Abstract
With the aim of searching for signatures of conformation and tacticity in electrodeposited polyacrylonitrile valence XPS spectra, exploratory ab initio STO-3G calculations have been performed on four model structures of H—[CH2—CH(CN)]6—H: isotactic and syndiotactic all-trans planar chains and isotactic and syndiotactic (TG)3 helical chains. Contrary to what was assumed in earlier work it is found that the (TG)3 conformation is not a suitable model helix for polyacrylonitrile. Signatures of conformation and tacticity are noted in the ab initio simulated valence XPS spectra; their characteristic features (position on the energy scale, shape and intensity) are within the limits of experimental resolution.