Theoretical study on the derivatives of the nonclassical seven-membered ring fullerene C100

Based on the recently isolated and characterized nanotube-like D5h C90 fullerene, the nonclassical hept-C100 fullerene created by inserting symmetrically five C2 around the circumference of D5h C90 and its derivatives C100X10 (X = H, F, Cl, and Br) have been reported here. The geometrical structures and electronic properties of them are studied using density functional theory (DFT) at the B3LYP/6-31G∗ level of theory. The reaction energies, HOMO-LUMO gaps, and aromaticities all show that the nonclassical fullerene derivatives C100H10, C100F10, C100Cl10, and C100Br10 are molecules with high stability; the stable behavior resembles the well-known C50X10 (X = H, F, Cl, and Br). It is quite possible that they can be synthesized experimentally.