What can we learn from vibrational analysis calculations of defective polymer chains?

Abstract

The possibility of using infrared (IR) spectroscopy to determine the concentration of inversion monomer defects in polymers depends on the knowledge of the relationship between the spectral properties and the polymer microstructure. This can easily be achieved by performing vibrational analysis. In order to investigate the changes in IR spectra of poly(vinylidene fluoride) resulting from the presence of monomeric units in “head-to-head” and “tail-to-tail” positions, we calculated the frequencies and intensities of IR-active vibrations for individual molecules in alpha and beta form with a defect concentration up to 15% and compared them with the ones obtained for a defect-free molecule.