Study of Structural Effects in Poly(vinyl Chloride) by Theoretical Simulation and Interpretation of NMR Spectra

摘要

The performance of density functional schemes to predict 'H and I3C chemical shifts of chlorine-containing molecules is first addressed by considering small alkane and alkene derivatives. In general, theory closely reproduces the experimental chemical shifts as well as their variations with the chemical environment of the targeted atoms. This enables to deduce linear regressions, that are used in a second step to improve the chemical shift predictions for poly(vinyl chloride) (PVC) chains. The reliability of this approach is substantiated by reproducing the chemical shifts of PVC chains of different tacticities. In a third step, this approach is employed to unravel the nature of structural defects, unsaturations and branches, in PVC chains from their experimental spectra.