Calculation and Properties of a 3D-Molecular Shannon Entropy Using Interatomic Distance Histograms

Abstract

Interatomic distance histograms (IDHs) are used to calculate the Shannon entropies (H) of a number of molecules. Considering that the H values obtained on the basis of conventional IDHs do not adequately reflect the geometric structure of molecules, it was proposed to use modified histograms of interatomic distances by calculating interatomic distances in the range of 0–10 Å and filling zero bins with low intensity. The main structural factors affecting the H values are revealed. The possibility of using the Shannon entropy as a molecular descriptor in the development of new functional materials is studied.