Conformational and packing energy of crystalline alpha- and gamma-polypivalolactone has been analyzed with a computational procedure where both intra- and intermolecular interactions are simultaneously taken into account within each energy minimization cycle. This methodological improvement yields results in good agreement with the models directly refined by the powder X-ray diffraction profile and by electron diffraction data. In particular intermolecular interactions prove to have a determinant influence on the detailed conformations of the polymer chain in the two crystalline forms.
CONFORMATIONAL STUDY OF ALPHA-POLYPIVALOLACTONEAND GAMMA-POLYPIVALOLACTONE BASED ONINTRAMOLECULAR AND INTERMOLECULAR INTERACTIONS
MEILLE, STEFANO VALDO;
1990-01-01
Abstract
Conformational and packing energy of crystalline alpha- and gamma-polypivalolactone has been analyzed with a computational procedure where both intra- and intermolecular interactions are simultaneously taken into account within each energy minimization cycle. This methodological improvement yields results in good agreement with the models directly refined by the powder X-ray diffraction profile and by electron diffraction data. In particular intermolecular interactions prove to have a determinant influence on the detailed conformations of the polymer chain in the two crystalline forms.File in questo prodotto:
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