Molecular mechanics calculations have been performed on syndiotactic l,2-poly(1,3 -butadiene) with the aim to give a prediction on the direction of crystal growth and to find models of adjacent re-entry fold. Packing energy calculations indicate that the best interactions are found between chains related by inversion centers and that the triplet of chains having the lowest energy is consistent with the hypothesis that the crystal growth is along the b direction of the unit cell. Conformational and packing energy calculations on models of chain folding give low-energy folds which connect the chains of the best triplet.

ANALISI DELL'IMPACCHETTAMENTO E MODELLI DI CHAIN FOLDING NEL 1,2-POLI(1,3-BUTADIENE) SINDIOTATTICO MEDIANTE L'USO DELLA MECCANICA MOLECOLARE

NAPOLITANO, ROBERTO;PIROZZI, BENIAMINO
2005

Abstract

Molecular mechanics calculations have been performed on syndiotactic l,2-poly(1,3 -butadiene) with the aim to give a prediction on the direction of crystal growth and to find models of adjacent re-entry fold. Packing energy calculations indicate that the best interactions are found between chains related by inversion centers and that the triplet of chains having the lowest energy is consistent with the hypothesis that the crystal growth is along the b direction of the unit cell. Conformational and packing energy calculations on models of chain folding give low-energy folds which connect the chains of the best triplet.
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Utilizza questo identificativo per citare o creare un link a questo documento: http://hdl.handle.net/11588/9325
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