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On the Crystal Structure of Isotactic cis ‐1,4‐Poly(1,3‐pentadiene)
Author(s) -
Napolitano Roberto
Publication year - 2006
Publication title -
macromolecular theory and simulations
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.37
H-Index - 56
eISSN - 1521-3919
pISSN - 1022-1344
DOI - 10.1002/mats.200600039
Subject(s) - tacticity , crystal structure , materials science , crystal (programming language) , polymer , crystallography , unit (ring theory) , chemistry , mathematics , composite material , polymerization , mathematics education , computer science , programming language
Summary: 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.A mode of packing of chains of isotactic cis ‐1,4‐poly(1,3‐pentadiene).