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Conformational analysis of highly extended poly(ethylene terephthalate) chains by Monte Carlo calculations
Author(s) -
Auriemma Finizia,
Corradini Paolo,
Guerra Gaetano,
Vacatello Michele
Publication year - 1995
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.1995.040040112
Subject(s) - monte carlo method , materials science , maxima , ethylene , maxima and minima , crystallography , molecular geometry , domain (mathematical analysis) , chemistry , molecule , mathematics , organic chemistry , mathematical analysis , performance art , art , statistics , art history , catalysis
The conformational disorder compatible with the highly extended chains found in mesomorphic poly(ethylene terephthalate) has been studied by Monte Carlo calculations on model oligomers confined inside cylindrical tubes. The distribution of torsional angles for such extended chains is characterized by OCCO bonds being always in the trans domain, while the COCC bonds show an approximately similar probability of being found in trans and gauche states, the probability maxima being centered at 90° and −90° in the latter cases. At variance with the torsional angles of the OCCO and the ester bonds, always very close to 180°, the distributions for all other torsional angles show flat and broad probability maxima, indicating the possibility of substantial deviations from the average value inside each domain. This is also true for the fictitious OC˙˙˙CO bonds across the phenylene rings, for which a nearly trans geometry is preferred in extended conformations.