Abstract
The crystal structure of polypivalolactone (PPL) was calculated by mean of the packing energy minimization method. The unit cell dimensions and space group determinedby X-ray analysis were adopted. Residual parameters of the molecular position and chain conformation were determined by minimizing the crystal energy. An energetically stable crystal model obtained was in good agreement with that by X-ray analysis; the positional root mean square deviation between the two crystal structures was 0.096Å.
