Fractal dimension of the interatomic distance histogram: New 3D descriptor of molecular structure

被引：4
|
作者：
Grigor'ev, V. A. [1 ]
Raevskii, O. A. [1 ]
机构：
[1] Russian Acad Sci, Inst Physiol Act Subst, Chernogolovka 142432, Moscow Oblast, Russia
来源：
RUSSIAN JOURNAL OF GENERAL CHEMISTRY | 2011年 / 81卷 / 03期
关键词：
Fractal Dimension; Interatomic Distance; Pentacene; Point Group Symmetry; Dibutyl Ether;
D O I：
10.1134/S1070363211030017
中图分类号：
O6 [化学];
学科分类号：
0703 ;
摘要：
A method is developed for the calculation of a new 3D descriptor of molecular structure, which is the fractal dimension of the histogram of interatomic distances serving as a measure of the structure complexity in the geometric aspect. The new descriptor was found to depend mainly on three factors: the number of atoms in a molecule, the number of bars in the histogram, and the point symmetry group. The fractal dimension of the histogram of interatomic distances was found to be of a very specific character.
引用
收藏
页码：449 / 455
页数：7
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