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V. Yu. Grigorev, L. D. Grigoreva

Calculation and properties of fractal descriptors for C2...C9 alkanes

Abstract

For calculation of molecular descriptors among 74 alkanes is used discrete differential distribution function (histogram) of interatomic distances. On its basis are calculated fractal dimensions (descriptors) of 4 types. Relation of fractal descriptors between themselves, and also with number of atoms and point group of symmetry of molecules is revealed. Key words: QSAR, QSPR, fractal dimension, fractal descriptor.
Moscow University Chemistry Bulletin.
2016, Vol. 57, No. 3, P. 191 		   
Copyright (C) Chemistry Dept., Moscow State University, 2002
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