Distributed polarizability of fullerene [2+1]-adducts C60X (n = 1 and 2) with symmetric addends X  = CH2 and O: A fresh view on the effect of positional isomerism

Polarizability in Astrochemical Studies of Complex Carbon-Based Compounds

“…For example, it reflects the features of interacting fullerene adducts with irradiation in organic solar cells , and molecular switches or screening atoms and small molecules trapped inside the fullerene cages. , Expectedly, the polarizability of fullerenes was invoked to analyze the chemical properties of these species. This field has been intensively explored, and there are approaches based on the analysis of polarizability ellipsoids of fullerenes, , site-specific polarizabilities associated with the molecular moieties, , and the use of the polarizability of the molecule in total. , Below, we focus on the applications of the minimum-polarizability principle to the fullerene-based systems with astrochemical relevance.…”

Bader’s bond ellipticity as a reactivity index for stepwise [2+1]-cycloaddition to the C60 fullerene

“…[1,[27][28][29][30][31][32][33]. However, the applicability of these indices to fullerene derivatives was limitedly studied in a few works [34][35][36][37].…”

“…Therefore, in the present work, we have scrutinized the correlations between the bond ellipticities, computed in terms of Bader's theory, and stabilities of the formed [2 + 1]-adducts. For this purpose, we select model compounds widely used in the theoretical chemistry of fullerenes [35,42], viz. C 60 X n (n = 1-3) whereby X designated divalent oxygen or CH 2 moiety (Fig.…”