MP2 theory investigation on the halides of D6hC36 : C36Xn (X=F,Cl,Br; n=2,4,6,12)

摘要

An investigation of C36Xn (X=F,Cl,Br; n=2,4,6,12) formed from the initial C-36 fullerene with D-6h symmetry has been performed using the MP2 theory. Their equilibrium structures, reaction energies, strain energies, lowest unoccupied molecular orbital-highest occupied molecular orbital (LUMO-HOMO) gap energies, and aromaticities have been studied. The calculation results showed that those addition reaction were highly exothermic and C36Xn were more stable than C-36. Moreover, from the view of thermodynamics it should be possible to detect C36X6. The LUMO-HOMO gap energies of C36Xn were higher than D6hC36 and the redox characteristics of C36Xn were weaker comparing to D6hC36. The analyses of pi-orbital axis vector indicated that the chemical reactivity of C-36 was the result of the high strain, and the nucleus independent chemical shifts research showed that the stabilities of the C36X6 were correlative with the conjugation effect. (c) 2006 American Institute of Physics.