Distributed polarizability of fullerene [2+1]-adducts C60Xn (n = 1 and 2) with symmetric addends X  = CH2 and O: A fresh view on the effect of positional isomerism

Publication date: 1 February 2019Source: Computational and Theoretical Chemistry, Volume 1149Author(s): Alina A. Tukhbatullina, Edward M. Khamitov, Denis Sh. SabirovAbstractWe have performed a site-specific analysis of the mean polarizability of fullerene [2+1]-adducts C60Xn (n = 1 and 2) with symmetric addends X  = CH2 and O using the distributed polarizability model. We have found that the contributions from the fullerene core and addends to the molecular polarizability are not the same for different regioisomeric C60X2: the core contribution linearly decreases and the addend contribution linearly increases with the distance between the addends (or the functionalized bonds of the C60 cage). Additionally, the contributions are sensible to the degree of the fullerene core functionalization: the contribution of the C60 core decreases with the number of the attached addends due to reducing its π-electronic system.Graphical abstract

Source: Computational and Theoretical Chemistry - January 9, 2019 Category: Chemistry Source Type: research