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;
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.
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Utilizza questo identificativo per citare o creare un link a questo documento: http://hdl.handle.net/11588/9315
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