Calculation and properties of fractal descriptors for C2–C9 alkanes

Аннотация

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.