MP2 theory investigation on the halides of D6hC36:C36Xn (X=F,Cl,Br; n=2,4,6,12).
An investigation of C(36)X(n) (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 C(36)X(n) were more stable than C(36). Moreover, from the view of thermodynamics it should be possible to detect C(36)X(6). The LUMO-HOMO gap energies of C(36)X(n) were higher than D(6h)C(36) and the redox characteristics of C(36)X(n) were weaker comparing to D(6h)C(36). 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 C(36)X(6) were correlative with the conjugation effect.
Hong
Bo
B
Institute of Functional Material Chemistry, Northeast Normal University, Changchun, Jilin 130024, China.
Chang
Ying-Fei
YF
Qiu
Yong-Qing
YQ
Sun
Hao
H
Su
Zhong-Min
ZM
Wang
Rong-Shun
RS