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. - STAMPA. - (2005), pp. 232-233. (Intervento presentato al convegno XVII Convegno Italiano di Scienza e Tecnologia delle Macromolecole tenutosi a Napoli nel 11-15 settembre 2005).
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.I documenti in IRIS sono protetti da copyright e tutti i diritti sono riservati, salvo diversa indicazione.