Formulas for the calculation of the 13C NMR chemical shift of infinite polymer chains were derived by the tight-binding theory within the CNDO/2 framework incorporated with the sum-over-state method. This formalism was applied to the calculation of the 13C NMR chemical shift tensor of polyethylene and cis and trans polyacetylenes. The calculated results were found to agree with the experimental data.
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Yamanobe et al. (1985) studied this question.
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