DETERMINATION OF THE POLYMER TACTICITY FROM CALCULATION OF INFRARED-SPECTRA BASED ON CLASSICAL MOLECULAR SIMULATIONS

The infrared absorption spectra of poly(tetrafluoroethylene), PTFE, an d poly(chlorotrifluoroethylene), PCTFE, are simulated using a method b ased on a combination of classical molecular simulations of the amorph ous polymer phase with Kramers-Kronig relations. The differences and t he analogies between experimental and calculated spectra of the non-st ereoregular fluoride polymer, PTFE, are first reported. The isotactic and syndiotactic configurations of PCTFE are then investigated. The co mparison between experimental and simulated spectra is established on a vibrational analysis. It reveals the preferred syndiotactic configur ation adopted by the PCTFE chain.