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Crystal Structure of the α-Form of Poly(l-lactide)

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Departament d'Enginyeria Química, ETS d'Enginyeria Industrial, Universitat Politècnica de Catalunya, Diagonal 647, Barcelona E-08028, Spain
Cite this: Macromolecules 2001, 34, 14, 4795–4801
Publication Date (Web):June 9, 2001
https://doi.org/10.1021/ma001630o
Copyright © 2001 American Chemical Society
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Abstract

Study on the molecular packing of the α-form of poly(l-lactide) has been attempted taking into account packing energy calculations, refinement against new electron diffraction data, and Monte Carlo simulations. Packing energy has been evaluated for a fixed 107 conformation and an antiparallel arrangement of molecular chains. The energetically allowed space seems to be quite restricted, but with several minima of similar energy. One of them corresponds to a P212121 space group and agrees with the structure refined against diffraction data. Moreover, Monte Carlo simulations show a spontaneous evolution toward the refined model when parameters that define the packing, such as chain axis shift and setting orientation angles, are relaxed. On the other hand, the proposed packing shows asymmetric interactions that may lead to a molecular distortion.

 Permanent address:  Institut Charles Sadron (CNRS-ULP), 6 rue Boussingault, 67083 Strasbourg, France.

*

 Corresponding author. E-mail:  [email protected]

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