Home – Home – Jornals – Journal of Structural Chemistry 2009 number 6

A series of exohedrally functionalized derivatives of the D₆-symmetrical C₂₄ fullerene, with attached -CH₂OH, -CONH₂, -COOH, and -COH chemical groups, have been investigated by using density-functional theory approach at the UB3LYP/6-31G(d) level. According to the calculated results, the C₂₄(COOH) is the most stable structure, with -73.58 kcal mol^-1 value for the functionalization reaction energy and 3.16 eV for the dissociation energy, while C₂₄(CONH₂) displays the largest dipole moment (3.09 D). It was also found that the HOMO-LUMO energy gaps, the vertical ionization potentials (VIP), and vertical electron affinities (VEA) of these functionalized derivatives are similar to those of the more stable C₂₄ fullerene. Moreover, their corresponding HOMO and LUMO orbitals are mainly associated with the surface of the cage. Also, the vibrational frequencies of these derivatives are discussed. It was concluded that it would be possible to produce novel species for bio-medical applications by attaching selected chemical groups.