Synthesis of a new endohedral fullerene family, Sc2S@C2n (n = 40–50) by the introduction of SO2

Chen, Ning; Chaur, Manuel N.; Moore, Cheryl A.; Pinzón, Julio R.; Valencia, Ramón; Rodríguez‐Fortea, Antonio; Poblet, Josep M.; Echegoyen, Luís

doi:10.1039/c0cc00835d

Cited by 103 publications

(114 citation statements)

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“…Very recently,b yf ollowingt he strategy of 'reactive gas atmosphere', [14,25] we prepared an extensive OCF family (that is, Sc 2 O@C 2n , n = 35-47)b yu sing CO 2 as the oxygens ource, which renders us with opportunities to explore OCFs with cages beyond I h (7)-C 80 and C s (6)-C 82 . [31] Fullerene cages with high symmetry (that is, I h )a re of great importance because of their possible superconductivity and ferromagnetism.…”

Section: Introductionmentioning

confidence: 99%

“…[5][6][7][8][9] Since the discovery of Sc 3 N@C 80 in 1999, [10] cluster fullerenes (CFs) have been of particular interest in the field of endohedral fullerenes as ar esult of their exceptionally high yield and excellent stabilitya nd the unique structural variety of both clusters and cages, which resultsi nt heir tunable physical and chemical properties. [11][12][13][14] To date,avariety of cluster fullerenes have been reported, including nitride (NCFs), [15][16][17] carbide( CCFs), [18,19] hydrocarbide (HCCFs), [20] oxide (OCFs), [21,22] sulfide( SCFs), [23][24][25] carbonnitride (CNCFs), [26,27] and di/trimetallic clusterf ullerenes. [28,29] In particular,t he OCF family has demonstratede xceptional structuralv ersatility of the encapsulated oxide clusters, whichh ave includedS c 2 O, [21] Sc 4 O 2 , [22] and Sc 4 O 3 [30] structures.I ncontrast, the reported cage structures of this family have been limited to I h (7)-C 80 , C s (6)-C 82 ,a nd the very recent C 2 (7892)-C 70 cages.…”

Section: Introductionmentioning

confidence: 99%

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Sc₂O@T_d(19151)‐C₇₆: Hindered Cluster Motion inside a Tetrahedral Carbon Cage Probed by Crystallographic and Computational Studies

Yang

Hao

Abella

et al. 2015

Chemistry A European J

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A new cluster fullerene, Sc2 O@Td (19151)-C76 , has been isolated and characterized by mass spectrometry, UV/Vis/NIR absorption, (45) Sc NMR spectroscopy, cyclic voltammetry, and single-crystal X-ray diffraction. The crystallographic analysis unambiguously assigned the cage structure as Td (19151)-C76 , which is the first tetrahedral fullerene cage characterized by single-crystal X-ray diffraction. This study also demonstrated that the Sc2 O cluster has a much smaller ScOSc angle than that of Sc2 O@Cs (6)-C82 and the Sc2 O unit is fully ordered inside the Td (19151)-C76 cage. Computational studies further revealed that the cluster motion of the Sc2 O is more restrained in the Td (19151)-C76 cage than that in the Cs (6)-C82 cage. These results suggest that cage size affects not only the shapes but also the cluster motion inside fullerene cages.

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Section: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Sc₂O@T_d(19151)‐C₇₆: Hindered Cluster Motion inside a Tetrahedral Carbon Cage Probed by Crystallographic and Computational Studies

Yang

Hao

Abella

et al. 2015

Chemistry A European J

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“…目前已经合成了大量的内嵌单金属富勒烯 Yb@C 2n [6] 、双金属富勒烯(M 2 @C 2n ) [ [18] . 最近 , 研究人员通过质谱技术已经检测到 Sc 2 S@C 90 的信号 [17] . 由于金属富勒烯的性质是决定于内嵌团簇的种类和碳笼的结构的, Sc 2 [20,21] .…”

Section: 内嵌金属富勒烯(Emfs)是指金属原子或团簇嵌入到富勒烯内部而形成的富勒烯衍生物unclassified

Structures and Properties of Metal Sulfide Fullerene Sc₂S@C₉₀

雷丹¹,

赵冲²,

甘利华³

2014

Acta Chim. Sinica

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Metallic sulfide fullerene Sc 2 S@C 90 has been detected by mass spectra but not been isolated and structurally characterized. It is impossible to perform extensive tests on Sc 2 S@C 90 due to its low yield, quantum chemical calculations thus become an important method to predict or identify its structure and properties. Here a systematic density functional theory study are first performed on 15756 isomers of fullerene C 90 and their anions with 0～3 pairs of fused-pentagons, then 30 isomers of metallic sulfide fullerenes Sc 2 S@C 90 are constructed by putting Sc 2 S into the selected candidate cages with different orientations and geometrical optimizations are performed on these isomers with the density functional theory method. The calculated results demonstrate that the two lowest-energy isomers are Sc 2 S@C 90 :99913 and Sc 2 S@C 90 :99915, respectively. Both isomers satisfy the isolated-pentagon rule. To clarify the relative stabilities of the five lowest-energy isomers of Sc 2 S@C 90 at high temperatures, enthalpy-entropy interplay has been taken into consideration with respect to the temperature range of up to 4000 K; the calculations demonstrate that the two lowest-energy isomers of Sc 2 S@C 90 may coexist in the soot at high temperatures. Structural analysis demonstrated that the two isomers can transfer into each other by two Stone-Wales rotations, further suggesting the possibility of interconversion between them. Molecular orbital analysis indicates that Sc 2 S cluster transfers four electrons to the cage; however nature charge analysis demonstrates the charges transferred from the encaged cluster to the parent cage is much smaller than that with the simple molecular orbital analysis. The quantum theory of atoms in molecules is used to investigate the connectivity and interaction nature between the encaged cluster and parent cage. The results show that there are strong interactions between the encaged cluster and parent cage. The simulated infrared spectra of the two lowest-energy isomers are provided to assist future experimental identification and characterization of the structure of Sc 2 S@C 90 .

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“…Metal nitride clusters, such as Sc 3 N, Y 3 N, Er 3 N, and Gd 3 N, were also encapsulated in the C 80 cage. Metal carbides (Sc 2 C 2 @C 84 ), [42] hydrogenated metal carbides (Sc 3 CH@C 80 ), [43] metal nitrogen carbides (Sc 3 NC@C 80 ), [44] metal oxides (Sc 4 O 2 @C 80 ), [45] and metal sulfides (Sc 2 S@C 82 ) [46,47] have also been identified and characterized. The encaged metals cover Groups I to IV of the Periodical Table, of which lanthanide is the most popular.…”

Section: Introductionmentioning

confidence: 98%

Efficient Charge Separation in Li⁺@C₆₀ Supramolecular Complexes with Electron Donors

Kawashima¹,

Ohkubo²,

Fukuzumi³

2014

Chemistry An Asian Journal

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Lithium-ion-encapsulated fullerene (Li(+) @C60 ) exhibits greatly enhanced reactivity in photoinduced electron-transfer reduction with electron donors compared with pristine C60 . The enhanced reactivity of Li(+) @C60 results from the more positive one-electron reduction potential of Li(+) @C60 (+0.14 V versus a standard calomel electrode (SCE)) than that of C60 (-0.43 V versus SCE), whereas the reorganization energy of electron transfer of Li(+) @C60 (1.01 eV) becomes larger than that of C60 (0.73 eV) because of the change in electrostatic interactions of encapsulated Li(+) upon electron transfer. Li(+) @C60 can form strong supramolecular complexes with various anionic electron donors through electrostatic interactions. Li(+) @C60 can also form strong supramolecular π complexes with various electron donors, such as cyclic porphyrin dimers, corannulene, and crown ether fused monopyrrolotetrathiafulvalenes. Photoinduced electron transfer from electron donors to Li(+) @C60 afforded long-lived charge-separated states of supramolecular complexes between electron donors and Li(+) @C60 . A photoelectrochemical solar cell composed of supramolecular nanoclusters of Li(+) @C60 and zinc sulfonated meso-tetraphenylporphyrin exhibits significant enhancement in the photoelectrochemical performance than that of the reference system containing only a single component.

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Synthesis of a new endohedral fullerene family, Sc2S@C2n (n = 40–50) by the introduction of SO2

Cited by 103 publications

References 14 publications

Sc₂O@T_d(19151)‐C₇₆: Hindered Cluster Motion inside a Tetrahedral Carbon Cage Probed by Crystallographic and Computational Studies

Sc₂O@T_d(19151)‐C₇₆: Hindered Cluster Motion inside a Tetrahedral Carbon Cage Probed by Crystallographic and Computational Studies

Structures and Properties of Metal Sulfide Fullerene Sc₂S@C₉₀

Efficient Charge Separation in Li⁺@C₆₀ Supramolecular Complexes with Electron Donors

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Synthesis of a new endohedral fullerene family, Sc2S@C2n (n = 40–50) by the introduction of SO2

Cited by 103 publications

References 14 publications

Sc2O@Td(19151)‐C76: Hindered Cluster Motion inside a Tetrahedral Carbon Cage Probed by Crystallographic and Computational Studies

Sc2O@Td(19151)‐C76: Hindered Cluster Motion inside a Tetrahedral Carbon Cage Probed by Crystallographic and Computational Studies

Structures and Properties of Metal Sulfide Fullerene Sc2S@C90

Efficient Charge Separation in Li+@C60 Supramolecular Complexes with Electron Donors

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Product

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Sc₂O@T_d(19151)‐C₇₆: Hindered Cluster Motion inside a Tetrahedral Carbon Cage Probed by Crystallographic and Computational Studies

Sc₂O@T_d(19151)‐C₇₆: Hindered Cluster Motion inside a Tetrahedral Carbon Cage Probed by Crystallographic and Computational Studies

Structures and Properties of Metal Sulfide Fullerene Sc₂S@C₉₀

Efficient Charge Separation in Li⁺@C₆₀ Supramolecular Complexes with Electron Donors