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note
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3) for this unit cell. This may be because the unit cell of poly-1 was determined on the basis of the strong reflections of 15.70 Å and 8.68 Å, and the observed irregularity of the two-dimensional lattice may influence the lower density of the poly-1 films. Because we could not completely exclude the possibility that the poly-1 may have a 4/1 helical structure, a possible 4/1 helical poly-1 was constructed in the same way for the 6/1 helical poly-1. The optimized 4/1 helical structure is shown in Figure S3 in the Supporting Information. We note that the 4/1 helical poly-1 had a much higher energy than that of the 6/1 helical poly-1 (Table S1 in the Supporting Information). Although the 6/1 helical poly-1 was energetically more stable than that of the 4/1 helical poly-1 based on empirical MM calculations, more detailed analyses are required to unambiguously determine the helical structure of poly-1.
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This method is very useful for constructing highly ordered two-dimensional (2D) helix-bundles with a controlled helicity for helical polyacetylenes, polyisocyanides, and complementary double-stranded helical polymers on HOPG, and their helical structures were visualized by AFM; see refs 9b-9d. See also: Kajitani, T.; Okoshi, K.; Sakurai, S.-i.; Kumaki, J.; Yashima, E. J. Am. Chem. Soc. 2006, 128, 708-709
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