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.
1990
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Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/11311/660122
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