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Determination of the polymer tacticity from calculation of infrared spectra based on classical molecular simulations
Author(s) -
Soldera Armand
Publication year - 1998
Publication title -
macromolecular symposia
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.257
H-Index - 76
eISSN - 1521-3900
pISSN - 1022-1360
DOI - 10.1002/masy.19981330104
Subject(s) - tacticity , polymer , infrared spectroscopy , infrared , materials science , molecular dynamics , spectral line , polymer science , polymer chemistry , chemistry , computational chemistry , physics , organic chemistry , composite material , optics , quantum mechanics , polymerization
The infrared absorption spectra of poly(tetrafluoroethylene), PTFE, and poly(chlorotrifluoroethylene), PCTFE, are simulated using a method based on a combination of classical molecular simulations of the amorphous polymer phase with Kramers‐Kronig relations. The differences and the analogies between experimental and calculated spectra of the non‐stereoregular fluoride polymer, PTFE, are first reported. The isotactic and syndiotactic configurations of PCTFE are then investigated. The comparison between experimental and simulated spectra is established on a vibrational analysis. It reveals the preferred syndiotactic configuration adopted by the PCTFE chain.