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RIS Model of the Helix‐Kink Conformation of Erythro Diisotactic Polynobornene
Author(s) -
Chung Won J.,
Henderson Clifford L.,
Ludovice Peter J.
Publication year - 2010
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.201000003
Subject(s) - helix (gastropod) , polymer , random coil , polymerization , crystallography , electromagnetic coil , diastereomer , degree of polymerization , chemical physics , symmetry (geometry) , chemistry , materials science , stereochemistry , physics , circular dichroism , geometry , mathematics , biology , organic chemistry , ecology , quantum mechanics , snail
Computer simulations reveal the unique conformation of or erythro diisotactic polynorbornene, a polymer with numerous important applications in microelectronics. While previous simulations suggested that this polymer adopts a helix‐kink morphology, the results presented herein indicate that the reversal of the helix symmetry is the origin of such kinks which cause a transition from a rigid‐rod conformation to a random coil with increasing molecular weight. An RIS model was developed that accurately predicts the unique conformation of this polymer. This model predicts a rigid‐rod helical conformation that eventually transitions to a random coil at a degree of polymerization of approximately 500.