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Calculation and properties of fractal descriptors for C2–C9 alkanes

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Moscow University Chemistry Bulletin Aims and scope

Abstract

A discrete differential distribution function (histogram) of interatomic distances was used to calculate molecular descriptors for a series of 74 alkanes. Fractal dimensions (descriptors) of four types were calculated on the basis of this function. The relationship of fractal descriptors to each other, as well as to the number of atoms and the symmetry point group of the molecules, was revealed.

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Authors and Affiliations

  1. Institute of Physiologically Active Compounds, Russian Academy of Sciences, Chernogolovka, Moscow oblast, 142432, Russia

    V. Yu. Grigorev

  2. Department of Fundamental Physical and Chemical Engineering, Moscow State University, Moscow, 119991, Russia

    L. D. Grigoreva

Authors
  1. V. Yu. Grigorev
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  2. L. D. Grigoreva
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Corresponding author

Correspondence to V. Yu. Grigorev.

Additional information

Original Russian Text © V.Yu. Grigorev, L.D. Grigoreva, 2016, published in Vestnik Moskovskogo Universiteta. Khimiya, 2016, No. 3, pp. 191–197.

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Grigorev, V.Y., Grigoreva, L.D. Calculation and properties of fractal descriptors for C2–C9 alkanes. Moscow Univ. Chem. Bull. 71, 199–204 (2016). https://doi.org/10.3103/S0027131416030056

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  • DOI: https://doi.org/10.3103/S0027131416030056

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