MOLECULAR STRUCTURES AND THERMOCHEMISTRY OF THE DERIVATIVES OF C24 FULLERENE BY ATTACHING A VARIETY OF CHEMICAL GROUPS
S. Peng1, X.J. Li2, Y. Zhang3, S. Zhao4
1 Affiliated N 4 Hospital of Soochow University, penghill@gmail.com
2 Weinan Teachers University, lixiaojun0@yahoo.com.cn
3 Affiliated N 4 Hospital of Soochow University
4 Affiliated N 4 Hospital of Soochow University
Ключевые слова: C24 fullerene, derivative, structure, thermochemistry, DFT
Страницы: 1095-1101
Аннотация
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.
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