2006/01/01 by Philippe d'Antuono, Philippe d’Antuono, Edith Botek +2
Chemistry · Materials Science · #Advanced NMR Techniques and Applications #Synthesis and Properties of Aromatic Compounds #Polymer crystallization and properties
paper · doi:10.1002/qua.21075
Abstract Chain length effects on the 1 H and 13 C NMR chemical shifts have been theoretically investigated for increasingly large oligomers of isotactic and syndiotactic polypropylene and poly(vinyl chloride). Chains ranging from the dimer to the octamer and decamer have been considered for polypropylene and poly(vinyl chloride), respectively. Helical structures displaying successive TG backbone conformations represent the isotactic chains, whereas syndiotactic chains are considered to be all ‐ trans . The calculations are carried out by employing density functional theory (DFT) with the B3LYP exchange‐correlation functional and the 6‐311+G(2d,p) basis set. © 2006 Wiley Periodicals, Inc. Int J Quantum Chem, 2006