A comparison between the crystal structure of isotactic cis-1,4-poly(1,3-pentadiene) previously predicted by molecular mechanics calculations and that successively determined by other authors by experimental data is reported. The agreement between the two structures is very good as far as the space group, the unit cell parameters and the conformation of the polymer chain are concerned. The mode of packing of the chains proposed in the experimental crystal structure is very similar to that found as relative minimum in the previous energy calculations. The coexistence, in different amounts, of these two modes of packing is suggested by the analysis of the simulated X-ray spectra and by the results of new energy calculations.
On the Crystal Structure of Isotactic cis-1,4-Poly(1,3-Pentadiene) / Napolitano, Roberto. - In: MACROMOLECULAR THEORY AND SIMULATIONS. - ISSN 1022-1344. - STAMPA. - 15:(2006), pp. 614-618. [10.1002/mats.200600039]
On the Crystal Structure of Isotactic cis-1,4-Poly(1,3-Pentadiene)
NAPOLITANO, ROBERTO
2006
Abstract
A comparison between the crystal structure of isotactic cis-1,4-poly(1,3-pentadiene) previously predicted by molecular mechanics calculations and that successively determined by other authors by experimental data is reported. The agreement between the two structures is very good as far as the space group, the unit cell parameters and the conformation of the polymer chain are concerned. The mode of packing of the chains proposed in the experimental crystal structure is very similar to that found as relative minimum in the previous energy calculations. The coexistence, in different amounts, of these two modes of packing is suggested by the analysis of the simulated X-ray spectra and by the results of new energy calculations.I documenti in IRIS sono protetti da copyright e tutti i diritti sono riservati, salvo diversa indicazione.
