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.
Original language | English |
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Pages (from-to) | 1025-1031 |
Number of pages | 7 |
Journal | Journal of the Chemical Society, Faraday Transactions |
Volume | 86 |
Issue number | 7 |
DOIs | |
Publication status | Published - 1990 |