Abstract
The 13C NMR chemical shifts of undoped cis and trans polyacetylenes in the solid state were calculated using the tight-binding sum-over-state theory within the CNDO/2 framework. In order to investigate the effect of the interchain interactions on the 13C NMR chemical shifts and electronic structures of the polymers, the calculation was carried out using the multichains models. The calculation for the seven-chains model explains reasonably the experimental data. From this, it was found that the interchain interactions greatly influence the electronic structures of polyacetylene chains.
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