Theoretical studies of the functionalized derivatives of fullerene C24H24 by attaching a variety of chemical groups

Based on the D6d-symmetrical C24H24 fullerene, its derivatives, which have been exohedrally functionalized by replacing one of its H atoms with -CH2OH, -CONH2, -COOH, and -COH, have been firstly calculated using the hybrid DFT-B3LYP functional in conjunction with 6-31G(d) basis sets. Present calculations show that the C24H23(COOH) is the most stable under the values of ΔH and De. The calculated HOMO-LUMO energy gaps of the derivatives with -CH2OH and -COOH groups are same as in the case of the not functionalized C24H24 cluster. In addition, the C24H23(CONH2) displays the largest dipole moment (3.32 D), and the vertical electron affinities of the functionalized derivatives are all very higher. These can promote new development in the fields of the bio-medical applications.