Molecular size and molecular structure: Discriminating their changes upon chemical reactions in terms of information entropy.

Structural descriptors take the central place in the digitalization of chemical reactions. Information entropy is one of such descriptors that has been a seminal for numerous derivative indices. Previously, we have studied the rules of calculating information entropies of molecular ensembles based on the corresponding values of constituting molecules and found that the complexity of the ensemble has the contributions from the molecular structure and the size of the molecules.

Information Entropy in Chemistry: An Overview.

Basic applications of the information entropy concept to chemical objects are reviewed. These applications deal with quantifying chemical and electronic structures of molecules, signal processing, structural studies on crystals, and molecular ensembles. Recent advances in the mentioned areas make information entropy a central concept in interdisciplinary studies on digitalizing chemical reactions, chemico-information synthesis, crystal engineering, as well as digitally rethinking basic notions of structural chemistry in terms of informatics.

Comment on "Fullerene-based materials for solar cell applications: design of novel acceptors for efficient polymer solar cells--a DFT study" by A. Mohajeri and A. Omidvar, Phys. Chem. Chem. Phys., 2015, 17, 22367.

Though a linear correlation has been recently reported between mean polarizabilities of the fullerene derivatives and open-circuit voltages of organic solar cells based on them, we demonstrate that there is no general dependence between these two values and some related quantities (anisotropy of polarizability and LUMO levels).

[Transformation of betulin diacetate by the Prins reaction].

The interaction of betulin diacetate with formaldehyde by the Prins reaction in various media was studied. As a result, 3beta,28-di-O-acetyl-30-hydroxymethyl-(20)29-lupene, 3beta-acetyl-28-hydroxy-(20)29-lupene, and 3beta,28-di-O-acetoxy-19-(5',6'-dihydro-2'H-pyran-4'-yl)-20,29,30-trinorlupane were obtained.