Sonochemical synthesis of novel C60 fullerene 1,4-oxathiane derivative through the intermediate fullerene radical anion

Skeletal Rearrangements of the C240 Fullerene: Efficient Topological Descriptors for Monitoring Stone–Wales Transformations

“…The 3ζ basis set describes the electronic configuration of carbon atoms as contracted Gaussian-type functions (11s,6p,2d)/[6s,3p,2d] combined with uncontracted ones (10s,3p,3d,1f). Previously, this method was used in diverse computational studies on fullerenes, including structure simulations [62][63][64], DFT-assisted spectral characterization of fullerene compounds [62,[65][66][67], assessing their molecular and energetic parameters [68][69][70][71], kinetic and thermodynamic studies of fullerene reactions [62,[72][73][74][75][76][77][78]. The method is also applied to related compounds such as polycyclic aromatic hydrocarbons [68,79,80] and endofullerenes [69][70][71]81].…”

“…The accuracy and reliability of PBE/3ζ were discussed in the mentioned papers. Based on the previous advances, we consider the suitability of the method to the purpose of this work (e.g., the method works well in the case of giant fullerenes [16], perfectly reproduces experimental IR and NMR spectra of fullerene compounds [62,[65][66][67] and volumes of fullerene cages [64]).…”