Abstract
Using the PBE/3ζ density functional theory method, we have computationally studied fullerene–1,4-dioxane adducts, which were recently synthesized in sonochemical reaction of C60/C70 with ethylene glycol in the presence of NaOH. We have found the preference of the boat conformations of C60 and C70 adducts with 1,4-dioxane over the chair ones. Fullerene–dioxane adducts have the dipole moments of 2.5–3.0 D and band gaps narrower as compared with original C60/C70. Adducts ab-, cc1-, and cc2-C72H4O2 are revealed higher stability than their regioisomers. Herewith, cc-adducts have the lower mean polarizabilities that corresponds to the experimental observation of the cc-functionalization of the C70 fullerene core. All adducts have the nonzero anisotropies of polarizability higher than the values of starting C60 and C70. The lowest anisotropy corresponds to cc1-C72H4O2 that makes this compound promising for organic solar cells.
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