Résumé
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.
langue originale | Anglais |
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Pages (de - à) | 1025-1031 |
Nombre de pages | 7 |
journal | Journal of the Chemical Society, Faraday Transactions |
Volume | 86 |
Numéro de publication | 7 |
Les DOIs | |
Etat de la publication | Publié - 1990 |