Symmetric molecules under extreme conditions. The minimum Shannon entropy hypothesis in predicting probable structures

Laboratory of Mathematical Chemistry, Institute of Petrochemistry and Catalysis UFRC RAS, 450075 Ufa, Russia

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Published online: 29 April 2026

Abstract

More and more chemical substances become an object of chemical research. This list include molecules formed and/or existing under extreme conditions (unusual pressures, irradiations, encapsulation etc.). Molecules with symmetric structure in such conditions often dominate over their non-symmetric isomers or related species. To discriminate symmetric and, hence, more probable chemical structures, Shannon entropy is used as a structural descriptor in mathematical chemistry. In this essay, we hypothesise about high probability formation of symmetric molecules with low Shannon entropies and exemplify the considerations with cases from fullerenes, oxygen allotropes, and aromatic hydrocarbon radicals, whereby Shannon entropy combines the roles of structural and stochastic descriptors.