Abstract
An energy minimization method for seeking stable crystal structure in terms of the nonbonded repulsive energy alone was derived. The variable parameters are molecular positions and their internal coordinates; the unit cell dimensions and the space group are fixed to those obtained by X-ray analysis. By starting from the crystal structure models composed of uniform helical chains for polyisobutylene, poly(ethylene oxide), and isotactic polypropylene, the present method gave energetically stable structures which are very close to those determined by X-ray analyses. Furthermore, a constrained least-squares method was derived, in which the intra- and intermolecular repulsive energies were taken into account in addition to the differences of the observed and calculated structure factors. This constrained least-squares refinement was successfully applied to the crystal structure analysis of isotactic poly(4-methyl-1-pentene).
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Kusanagi, H., Tadokoro, H. & Chatani, Y. Conformational and Packing Stability of Crystalline Polymers. VII. A Method for the Minimization of Conformational and Packing Energies of Crystalline Polymers. Polym J 9, 181–190 (1977). https://doi.org/10.1295/polymj.9.181
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DOI: https://doi.org/10.1295/polymj.9.181
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