ИСТИНА

Previously, we developed a new theoretical approach utilizing Shannon entropy for quantifying complexity of molecular ensembles and its change in chemical reactions. Ensemble’s entropy results from the contributions of constituting molecules and cooperative entropy emerging at mixing the molecules. Thus, the information entropy is not additive and, by this, reminisces the behavior of the von Neumann entropy of quantum information. We extend our approach to the systems of interdependent chemical reactions (parallel, consecutive, and catalytic) and modify Hess’ law for correct connecting information entropies of elementary steps with the summative values of the process. Then we discuss a digital version of a typical chemical problem: deciphering chemical structure based on its chemical properties. In our approach, structural features of the molecules are deducible from the information-entropy descriptors of their chemical reactions. We exemplify it with the processes of endofullerene formation through incorporating guest atoms into the empty fullerenes. This research was funded by the Russian Science Foundation, project “Information entropy of chemical reactions: A novel methodology for digital organic chemistry”, grant number 22-13-20095.