Abstract
The model of a homochiral string (from N-trifluoroacetyl-2-amino-3-methylpentanol-1 molecules) is based on experimental data molecular dynamics simulation results. The resulting model string is a hollow stable helix with characteristics consistent with the available experimental data. It is shown that the main contribution to the formation of the string comes from the dispersion interaction (∼0.5 eV) of the homochiral molecules in complementary stacks. In this case, neighboring molecular dipoles are anticollinear, whereas the string is antiferroelectric.
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Original Russian Text © D.V. Zlenko, S.V. Stovbun, 2014, published in Khimicheskaya Fizika, 2014, Vol. 33, No. 9, pp. 3–10.
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Zlenko, D.V., Stovbun, S.V. Model of a homochiral supramolecular string. Russ. J. Phys. Chem. B 8, 613–619 (2014). https://doi.org/10.1134/S199079311405011X
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DOI: https://doi.org/10.1134/S199079311405011X