Abstract
Semiempirical atomistic calculations are performed to investigate the crystalline structure of stretched poly(1,1-dimethylethylene), or polyisobutylene. The packing analysis was done without any lattice symmetry assumptions. The results are in good agreement with the x-ray analysis and favor Tanaka's model II. The calculations show several other crystalline structures with the chains in an all-gauche conformation. They have a somewhat higher density and may play a role in a hypothetical high-pressure phase of polyisobutylene.
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Dedicated to Prof. Dr. W. Pechhold on the occasion of his 60th birthday
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Schmieg, C., Hägele, P.C. Atomistic calculations of crystal structures of polyisobutylene. Colloid Polym Sci 269, 449–454 (1991). https://doi.org/10.1007/BF00655881
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DOI: https://doi.org/10.1007/BF00655881