Two samples of syndiotactic l,2-poly(1,3-butadiene) having different constitutional and configurational regularity have been characterized by X-ray powder diffraction. Possible models of the crystal structure have been obtained by molecular mechanics calculations performed with various set of potential functions. X-ray powder profiles calculated for these models are in good agreement with experiments. The agreement between simulated and experimental X-ray powder profiles has been improved by taking into account, in the calculated models, the presence of configurational defects. This indicates that configurational defects can be included in the crystal phase.
STRUCTURAL STUDIES ON SYNDIOTACTIC 1,2-POLY(1,3-BUTADIENE) BY X-RAY MEASUREMENTS AND MOLECULAR MECHANICS CALCULATIONS / Napolitano, Roberto; Pirozzi, Beniamino; S., Esposito. - STAMPA. - (2005), pp. 103-104. (Intervento presentato al convegno XVII Convegno Italiano di Scienza e Tecnologia delle Macromolecole tenutosi a Napoli nel 11-15 settembre 2005).
STRUCTURAL STUDIES ON SYNDIOTACTIC 1,2-POLY(1,3-BUTADIENE) BY X-RAY MEASUREMENTS AND MOLECULAR MECHANICS CALCULATIONS
NAPOLITANO, ROBERTO;PIROZZI, BENIAMINO;
2005
Abstract
Two samples of syndiotactic l,2-poly(1,3-butadiene) having different constitutional and configurational regularity have been characterized by X-ray powder diffraction. Possible models of the crystal structure have been obtained by molecular mechanics calculations performed with various set of potential functions. X-ray powder profiles calculated for these models are in good agreement with experiments. The agreement between simulated and experimental X-ray powder profiles has been improved by taking into account, in the calculated models, the presence of configurational defects. This indicates that configurational defects can be included in the crystal phase.I documenti in IRIS sono protetti da copyright e tutti i diritti sono riservati, salvo diversa indicazione.