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

作者：Hong B; Chang YF; Qiu YQ; Sun H; Su ZM; Wang RS^*

来源：Journal of Chemical Physics, 2006, 124(14): 144108.

DOI：10.1063/1.2189221

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.

• 出版日期2006-4-14
• 单位东北师范大学; 吉林农业大学