Email this article Calculation and properties of fractal descriptors for C2–C9 alkanes
- Authors: Grigorev V.Y.1, Grigoreva L.D.2
-
Affiliations:
- Institute of Physiologically Active Compounds
- Department of Fundamental Physical and Chemical Engineering
- Issue: Vol 71, No 3 (2016)
- Pages: 199-204
- Section: Article
- URL: https://journals.rcsi.science/0027-1314/article/view/163258
- DOI: https://doi.org/10.3103/S0027131416030056
- ID: 163258
Cite item
Open Access
Access granted
Subscription Access
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.
Keywords
About the authors
V. Yu. Grigorev
Institute of Physiologically Active Compounds
Author for correspondence.
Email: beng@ipac.ac.ru
Russian Federation, Chernogolovka, Moscow oblast, 142432
L. D. Grigoreva
Department of Fundamental Physical and Chemical Engineering
Email: beng@ipac.ac.ru
Russian Federation, Moscow, 119991
Supplementary files
