Abstract
High-resolution 13C NMR spectra of polyoxymethylene (POM) in the solid state have been measured in order to obtain a relationship between the conformation and 13C NMR chemical shift tensor (δ 11, δ 22 and δ 33) and its isotropic average. It was found that the 13C isotropic chemical shift of POM in the crystalline region appears upfield with respect to that in the noncrystalline region and that the width Δδ ( = δ 11 - δ 33) in the crystalline region is much larger than that in the noncrystalline region. These experimental findings can be reasonably explained by a theoretical calculation for an infinite POM chain based on a tight-binding molecular orbital calculation within the CNDO/2 framework.
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