Radical character of non-IPR isomer 17418 (C₁) of fullerene C₇₆

Theoretical Study on the Structure and Spectral Properties of Several Classical and Non-Classical C76 Isomers and Their Newly Synthesized Derivatives

“…According to our calculations, the average distance of U–C is 2.55 Å at the B3LYP/6-31G* level, which is approximately the same with the previous reports which are calculated in the PBE functional and Slater TZP basis sets (PBE/TZP level) . Among the three original cages, the classical fullerene C 1 – #17418 C 76 has the lowest energy, and the metal-embedded derivative U@C 1 – #17418 C 76 has a HOMO–LUMO gap of 1.299 eV, which is consistent with the calculation results of other reports . The non-classical carbon cage C 1 –C 76 (NC3) with three heptagons is the most active system in the pure cage.…”

“…At the B3LYP/6-31G*//B3LYP/6-31G levels, we have also analyzed the sum of Mulliken charges on all carbon atoms on cage (ρ C ) for C 1 –C 76 (NC3)­Cl 24 and U@C 1 – #17418 C 76 , as well as the average of natural charges (NBO) , for C 2 –C 76 (NC2)­(CF 3 ) 14 . The related results of the non-IPR isomer obtained by using the above-mentioned method are well consistent with the previous studies, which carry out smaller basis sets, such as 6-31G. , Comparatively, our results are likely to be more accurate and credible due to the more reliable and reasonable computational level.…”

“…The related results of the non-IPR isomer obtained by using the above-mentioned method are well consistent with the previous studies, which carry out smaller basis sets, such as 6-31G. 12,36 Comparatively, our results are likely to be more accurate and credible due to the more reliable and reasonable computational level.…”

“…12 Among the three original cages, the classical fullerene C 1 − #17418 C 76 has the lowest energy, and the metal-embedded derivative U@ C 1 − #17418 C 76 has a HOMO−LUMO gap of 1.299 eV, which is consistent with the calculation results of other reports. 36 The non-classical carbon cage C 1 −C 76 (NC3) with three heptagons is the most active system in the pure cage. Its relative energy is higher than C 1 − #17418 C 76 (about 213.04 kcal/mol), and higher than C 2 −C 76 (NC2) (about 66.93 kcal/mol).…”