Fullerene derivatives. Comparative theoretical study of C60O and C60CH2

Fullerene oxides and ozonides

“…This electronic similarity between the [5,6]-open isomer of C 60 O and pristine C 60 reflects the retention of 60 electrons in the annulene's π-system, in contrast to the 58 π-electrons in C 60 O epoxide [49]. Theoretically calculated values were reported for energies and structures, including bond lengths and pyramidalization angles, of both isomers [35,60,96,[98][99][100][101][102][103]. These results confirmed that the epoxide has a lower energy than the annulene.…”

Theoretical study of structure and stability of fullerene derivative: C50O

“…Moreover, there appeared to be some experimental evidence [21,22] for the formation of more than one C 60 O isomer, for instance, Hao et al [22] reported an observation of two C 60 O isomers ( [6,6] closed and [5,6] open) in the UV-vis spectra of products from ozonization of C 60 . In contrast, the structures and stabilities of fullerene oxides C 60 O, C 70 O, and their isomers have been obtained by semiempirical and ab initio HartreeFock calculations by Raghavachari's group [23][24][25]. Very recently, Weisman et al [19] reported the synthesis of the [5,6] open C 60 O by photolysis of C 60 O 3 , confirming long-standing computational predictions that the epoxide and oxidoannulene isomers of C 60 O are both isolable.…”

The interaction between C70 (D5h) and X atom (X=H, F)

“…During the last decade, C 70 as the second most abundant fullerenes and its derivatives, such as oxides [3][4][5][6][7][8][9][10][11][12][13], halides [14][15][16] and hydrides [17][18][19], have attracted increased attention in various fields, from pharmaceuticals to materials science.…”