Theoretical studies of C60/C70 fullerene derivatives: C60O and C70O

Wang, Bo-Cheng; Chen, Likey; Chou, Yu-Ma

doi:10.1016/s0166-1280(97)00105-x

Cited by 29 publications

(29 citation statements)

References 11 publications

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“…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.…”

Section: Introductionmentioning

confidence: 99%

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

Sun

Hao

et al. 2009

Journal of Molecular Structure: THEOCHEM

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Section: Introductionmentioning

confidence: 99%

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

Sun

Hao

et al. 2009

Journal of Molecular Structure: THEOCHEM

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“…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.…”

Section: O Epoxide and Annulenementioning

confidence: 73%

“…The observation that thermolysis of C 60 (O 3 ) yields the C 60 O epoxide cannot be accepted as proof because thermolysis of c,c-C 70 (O 3 ) is known to produce an annulene. However, stability and kinetics calculations predict that [6,6]-closed ozonide adducts are more likely to form than [5,6]-open isomers [41,95,96]. There is currently no direct evidence concerning the regiostructures of the three C 60 [40] assigned probable structures to the three diozonides on the basis of calculated dipole moments of all eight possible regioisomers and observed HPLC retention times, which are known to depend on analyte polarity.…”

Section: Release Of O 2 Indicates That the -O-o-o-moiety Ofmentioning

confidence: 99%

“…Several theoretical calculations indicated that the most stable form of C 70 monoxide was the e,e ('equatorial-belt') isomer [96,100,108], while others indicated the a,b and c,c isomers were more stable [109,110]. Experimental results either from the XRD structures [62,67] or NMR spectroscopy demonstrated that the a,b and c,c isomers are preferentially formed, although it was unclear whether thermodynamic or kinetic factors were dominant [13,20,39].…”

Section: O Monoxidesmentioning

confidence: 99%

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Fullerene oxides and ozonides

Heymann

Weisman

2006

Comptes Rendus. Chimie

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“…[14] More importantly, the polyhydroxyl addition of the fullerene is an electrophilic process. [22,23] The unsaturated bonds of the fullerene cage first react with oxygen and form a transition state of CO carboxyl groups (or epoxide) which are further hydrolyzed to yield C-OH groups. [24][25][26][27] In 4f elements, where a strong exchange interaction between 4f and 5p levels occurs, it causes the 5p level to split into 5p 1/2 and 5p 3/2 .…”

mentioning

confidence: 99%

Periodical Variation of Electronic Properties in Polyhydroxylated Metallofullerene Materials

Tang¹,

Xing²,

Zhao³

et al. 2006

Advanced Materials

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Endohedral metallofullerenes (fullerenes with metal atom(s) encapsulated), as a novel form of carbon-related materials, [1] have attracted special attention for their potential applications [2][3][4][5][6][7][8][9][10] in electronic devices, [2,3] biomedical fields such as therapeutic medicine, [4,5] and a new generation of magnetic resonance imaging (MRI) contrast agents, [6][7][8] etc.Recently, the polyhydroxylated Gd@C 82 material was found to possess a very high efficiency of inhibiting cancer growth in vivo, and to have a strong capacity to improve immunity and interfere with tumor invasion in normal muscle cells. Unlike conventional anticancer chemicals that use a high toxicity to kill cells, this material shows non-toxicity in vivo and in vitro and does not kill normal cells directly. [9,10] This finding indicates that this type of material with proper surface modifications may realize the human dream of cancer chemotherapeutics of high efficacy but low toxicity. Although the structural and electronic properties of endohedral metallofullerenes have been well investigated, [1] the chemical functionalization of the metallofullerene and its properties are not yet well studied and understood. [11,12] Recently, a unique electronic structure of Gd@C 82 caused by the encapsulation of the Gd atom was theoretically predicted.[13]How do the electronic properties of the material vary if the C 82 nanostructure is further modified with chemical groups? This is an intriguing topic for exploring the functions of a new nanomaterial because the modulation of the electronic properties of metallic atoms restricted to a nanospace is of significant and wide interest, though it is especially difficult. Recently, it was found that electronic configurations of atoms inside the fullerene cage can be tuned via chemical modifications to the cage surface. [14] But, on the chemical modifications of metallofullerenes it was found theoretically that i) the highest occupied molecular orbital (HOMO) in M@C 82 tends to distribute locally, [13] ii) the addition locations prefer to initiate at the cage surface opposite to the metallic position, [15] and iii) the addition pattern on the hollow fullerene cage tends to array as a cluster which shifts with the increasing number of added groups.[16] These raise many intriguing questions, for example, how do the electronic properties of the modified material vary with the changing number of added groups to the outer surface? To this end, we synthesized and purified the Gd@C 82 and Gd@C 82 (OH) x materials with a changing number of hydroxyls. The electronic properties of the Gd@C 82 (OH) x film were then studied using synchrotron radiation photoemission spectroscopy (SRPES) and X-ray absorption spectroscopy (SRXAS). Surprisingly, when the OH groups reach a certain number in Gd@C 82 (OH) x , the electron emission of the innermost Gd shows a periodical emergence or disappearance, depending on how many hydroxyls are added to the outer surface of the fullerene cages. Such a unique phenomenon is observe...

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Theoretical studies of C60/C70 fullerene derivatives: C60O and C70O

Cited by 29 publications

References 11 publications

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

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

Fullerene oxides and ozonides

Periodical Variation of Electronic Properties in Polyhydroxylated Metallofullerene Materials

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