¹³C NMR chemical shifts and local structure of cis-1,4-polybutadiene: Calculation and experiment

Abstract

© 2016, Pleiades Publishing, Ltd.The quantum-chemical modeling of the local conformational structures of a cis-1,4-polybutadiene macromolecule is performed, and the magnetic shielding constants of 13C nuclei are calculated. The theoretical values of chemical shifts in the 13C NMR spectra are compared with the corresponding experimental data.