Information entropy of oxygen allotropes. A still open discussion about the closed form of ozone

Electron counting and bonding patterns in assemblies of three and more silver-rich superatoms

“…Its favored electron count was found to be 18 (Figure 2), i.e. that of the elusive high-energy isomer of O 3 , [53][54][55][56][57] or more prosaically that of cyclopropane. Its MO diagram (Figure 6) is consistent with this O 3 analogy.…”

Information Entropy in Chemistry: An Overview

“…Equation (8) applied to graph vertices was widely used by Bonchev's [40,41], Basak's [42,43], and our [44,45] groups. In these works, the following values,…”

Activation energies and information entropies of helium penetration through fullerene walls. Insights into the formation of endofullerenes nX@C60/70(n = 1 and 2) from the information entropy approach

“…The application of the information theory approach [55][56][57][58][59][60][61] to endofullerenes was performed by distinguishing the inequivalent atoms in their structures, as in our previous studies. 62,63 Accordingly, the probability, p i , of nding an atom of i type equals N i /N where N i is the number of i atoms and N ¼ SN i is the total number of atoms in the molecule. Then, the information entropy (in bits) of the structure under consideration equals:…”

“…The V 1 values are the values of the inner cavities of C 60 and C 70 taken from the study of Adams et al 65 and Previously, the proposition has been made that the stochastic processes (which are not dened by the energetic factor) in fullerene-containing systems may be described in terms of information entropy. 62,63 This is a structural index that shows the diversity of the molecular system deduced from the number of inequivalent atoms. 56,57 Within such approach, the molecule is considered a message and its atoms symbols.…”

“…62 Later, the information-entropy approach was extrapolated to oxygen allotropes. 63 This encouraged us to analyze the complexity of the title endofullerenes and their analogs with other llings. For this purpose, we considered together the endofullerenes produced with "hard" (pressure induced) and "gentle" (molecular surgery 69 ) synthetic methodologies.…”