Computational and Theoretical Chemistry
Computational and Theoretical Chemistry
4 years ago

Comparative theoretical study of three C56 fullerenes, their chlorinated derivatives, and chlorofullerene oxides

Comparative theoretical study of three C56 fullerenes, their chlorinated derivatives, and chlorofullerene oxides
The thermal stabilities and electronic properties of the three C56 fullerenes (#916C56, #864C56, and #913C56), their chlorinated derivatives, and the corresponding chlorofullerene oxides are investigated and compared using density functional theory (DFT) at the B3LYP/6-31G(d) level. #916C56 is the most stable isomer, but #916C56 and #864C56 possess almost degenerate energies (relative total energy 0.03kcal/mol). The three experimentally observed C56 chlorides display the rather high chemical stabilities with the high exothermicities of their chlorination reactions (reaction energy between −38.86 and −48.89kcal/mol), large HOMO-LUMO energy gaps (between 2.69 and 3.24eV), and the aromatic character (nucleus independent chemical shifts between −13.6 and −17.6ppm). Further addition of oxygen atom to the active sites of C56 chlorofullerenes results in the large stabilities of chlorofullerene oxides. Highly exothermic oxidation addition reactions (reaction energy between −83.66 and −87.24kcal/mol) along with large HOMO-LUMO gaps (between 2.82 and 3.38eV) indicate that these three chlorofullerene oxides are stable molecules. Similar to C56 chlorofullerenes, all investigated chlorofullerene oxides also possess aromatic nature. Hence, #864C56Cl12O and #916C56Cl12O like the well-known #913C56Cl10O can be isolated experimentally. The IR spectra have also been computed to assist future experimental characterization.

Publisher URL: www.sciencedirect.com/science

DOI: S2210271X17303572

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