Two samples of syndiotactic l,2-poly(1,3-butadiene) with different constitutional and configurational regularities were characterized by DSC analysis and X-ray powder diffraction. Possible models of the crystal structure were obtained by molecular mechanics calculations performed with various sets of potential functions. X-ray powder profiles calculated for these models were in good agreement with experiments. The agreement between simulated and experimental X-ray powder profiles was 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. - In: MACROMOLECULAR CHEMISTRY AND PHYSICS. - ISSN 1022-1352. - STAMPA. - 207:(2006), pp. 503-510. [10.1002/macp.200500507]
Structural Studies on Syndiotactic 1,2-Poly(1,3-butadiene) by X-Ray Measurements and Molecular Mechanics Calculations
NAPOLITANO, ROBERTO;PIROZZI, BENIAMINO;
2006
Abstract
Two samples of syndiotactic l,2-poly(1,3-butadiene) with different constitutional and configurational regularities were characterized by DSC analysis and X-ray powder diffraction. Possible models of the crystal structure were obtained by molecular mechanics calculations performed with various sets of potential functions. X-ray powder profiles calculated for these models were in good agreement with experiments. The agreement between simulated and experimental X-ray powder profiles was 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.
