Combined density functional theoretical (DFT) and ab initio methods have been used for the calculation of 13 C NMR chemical shifts of some hydrogen-terminated oligomers of ethylene, propylene, isobutylene, ethylene oxide, vinyl alcohol, and acrylonitrile. The 13 C isotropic chemical shift (δiso) values are calculated with respect to theoretical isotropic shielding constant (σiso) value of the tetramethylsilane (TMS). The average unsigned error in δiso values of the various oligomers varies between 2 and 5 ppm. The error of ca. 5.22 ppm for acrylonitrile arises mainly due to the cyano carbon. Oligomeric approach has been employed to calculate the δ iso values of the corresponding polymers. This approach is validated by the excellent correlation obtained for the linear fits. These calculated δiso values for the polymers are in good agreement with the experimental values.
scite is a Brooklyn-based organization that helps researchers better discover and understand research articles through Smart Citations–citations that display the context of the citation and describe whether the article provides supporting or contrasting evidence. scite is used by students and researchers from around the world and is funded in part by the National Science Foundation and the National Institute on Drug Abuse of the National Institutes of Health.