Endohedral Fullerenes

Rodríguez‐Fortea, Antonio; Alegret, Núria; Poblet, Josep M.

doi:10.1016/b978-0-08-097774-4.00938-4

Cited by 8 publications

(6 citation statements)

References 150 publications

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“…The corresponding values for the La and Ba derivatives at the same level of theory were found to be +1.88 e and +1.61 e. This trend is in agreement with previous values reported for monometallic and clusterfullerenes with two, three, and four electron formal transfers. 39 Below we show that the CV observed for Th@C 3v (8)-C 82 , in particular the large electrochemical gap, is also in agreement with the formal four-electron transfer proposed here. It is important to keep in mind that, even though Th−cage interaction can be easily described by the ionic model Th 4+ @C 82 4−…”

Section: Resultssupporting

confidence: 89%

“…We have also computed the atomic charges according to the Bader partition and found a positive charge of +2.15 e for Th. The corresponding values for the La and Ba derivatives at the same level of theory were found to be +1.88 e and +1.61 e. This trend is in agreement with previous values reported for monometallic and clusterfullerenes with two, three, and four electron formal transfers . Below we show that the CV observed for Th@ C 3 v (8)-C 82 , in particular the large electrochemical gap, is also in agreement with the formal four-electron transfer proposed here.…”

Section: Results and Discussionmentioning

confidence: 99%

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Unique Four-Electron Metal-to-Cage Charge Transfer of Th to a C₈₂ Fullerene Cage: Complete Structural Characterization of Th@C_3v(8)-C₈₂

et al. 2017

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Endohedral metallofullerenes (EMFs) containing lanthanides have been intensively studied in recent years. By contrast, actinide endohedral fullerenes remain largely unexplored. Herein, for the first time, we report the single crystal structure and full characterization of an actinide endohedral fullerene, Th@C, which exhibits remarkably different electronic and spectroscopic properties compared to those of lanthanide EMFs. Single crystal X-ray crystallography unambiguously established the molecular structure as Th@C(8)-C. Combined experimental and theoretical studies reveal that Th@C(8)-C is the first example of an isolated monometallofullerene with four electrons transferred from the metal to the cage, with a surprisingly large electrochemical band gap of 1.51 eV. Moreover, Th@C(8)-C displays a strong vibrationally coupled photoluminescence signal in the visible region, an extremely rare feature for both fullerenes and thorium compounds.

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Section: Resultssupporting

confidence: 89%

Section: Results and Discussionmentioning

confidence: 99%

Unique Four-Electron Metal-to-Cage Charge Transfer of Th to a C₈₂ Fullerene Cage: Complete Structural Characterization of Th@C_3v(8)-C₈₂

et al. 2017

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“…Moreover, the raw product often contains empty fullerenes that are 10-fold in excess, and the purification is laborious 168 , 172 , 173 . Recent studies showed that including nitrogen-containing precursors could improve the production yield 170 . But due to the presence of large amounts of amorphous carbon species in the raw soot, it still requires multiple rounds of electrochemical extraction and HPLC purification to enrich endohedral gadofullerenes 173 .…”

Section: Nanoparticle or Macromolecule Contrast Agents With Enhanced mentioning

confidence: 99%

Surface impact on nanoparticle-based magnetic resonance imaging contrast agents

Zhang¹,

Liu²,

Chen³

et al. 2018

Theranostics

167

191

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Magnetic resonance imaging (MRI) is one of the most widely used diagnostic tools in the clinic. To improve imaging quality, MRI contrast agents, which can modulate local T1 and T2 relaxation times, are often injected prior to or during MRI scans. However, clinically used contrast agents, including Gd3+-based chelates and iron oxide nanoparticles (IONPs), afford mediocre contrast abilities. To address this issue, there has been extensive research on developing alternative MRI contrast agents with superior r1 and r2 relaxivities. These efforts are facilitated by the fast progress in nanotechnology, which allows for preparation of magnetic nanoparticles (NPs) with varied size, shape, crystallinity, and composition. Studies suggest that surface coatings can also largely affect T1 and T2 relaxations and can be tailored in favor of a high r1 or r2. However, the surface impact of NPs has been less emphasized. Herein, we review recent progress on developing NP-based T1 and T2 contrast agents, with a focus on the surface impact.

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“…The discovery and further isolation in useful quantities of buckminsterfullerene (C 60 ) − initiated a new era of carbon nanotechnology because of the unique electronic and physicochemical properties of such carbon clusters. − Since the early recognition of the ability of fullerene cages to encapsulate metals and other species, , considerable effort has been devoted to development and understanding of formation of endohedral metallofullerenes (EMFs). − Such EMFs have attracted particular interest owing to their unusual properties with promising applications especially in biomedicine , and photovoltaics . The encapsulated metal atom is able to modify the properties of fullerenes leading to increased surface charge, thereby enhancing their chemical reactivity when compared to hollow counterparts. ,− …”

Section: Introductionmentioning

confidence: 99%

Formation of Spherical Aromatic Endohedral Metallic Fullerenes. Evaluation of Magnetic Properties of M@C₂₈ (M = Ti, Zr, and Hf) from DFT calculations

Muñoz-Castro

King

2017

Inorg. Chem.

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The small C cage has been shown experimentally to encapsulate titanium, zirconium, and hafnium (M), among other elements. Here, we explore computationally its magnetic response properties accounting for both global and local shielding tensors. Our results exhibit a continuous shielding region for M@C for an orientation-averaged applied field thereby differing from that observed for the hollow C structure. Moreover, under a specific orientation of the applied field a long-ranged shielding cone is obtained supporting the spherical aromatic behavior expected by the 2(N + 1) Hirsch rule for M@C, standing for its particular abundance. The comparison between the hollow and endohedral C fullerenes exhibits a characteristic long-range behavior at the outside region of the structure. The particular shape of the local chemical shift anisotropy tensor at a representative carbon atom exhibits inherent patterns as a consequence of the spherical aromatic behavior. This shows the capabilities from NMR experiments to account for the nonaromatic → aromatic variation. We envisage that the current approach will be beneficial in comparative studies of aromatic and electronic structure properties, to gain a deeper understanding of the geometrical and electronic structure situation in other endohedral species beyond that available from the information provided by routine NMR measurements.

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Endohedral Fullerenes

Cited by 8 publications

References 150 publications

Unique Four-Electron Metal-to-Cage Charge Transfer of Th to a C₈₂ Fullerene Cage: Complete Structural Characterization of Th@C_3v(8)-C₈₂

Unique Four-Electron Metal-to-Cage Charge Transfer of Th to a C₈₂ Fullerene Cage: Complete Structural Characterization of Th@C_3v(8)-C₈₂

Surface impact on nanoparticle-based magnetic resonance imaging contrast agents

Formation of Spherical Aromatic Endohedral Metallic Fullerenes. Evaluation of Magnetic Properties of M@C₂₈ (M = Ti, Zr, and Hf) from DFT calculations

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Endohedral Fullerenes

Cited by 8 publications

References 150 publications

Unique Four-Electron Metal-to-Cage Charge Transfer of Th to a C82 Fullerene Cage: Complete Structural Characterization of Th@C3v(8)-C82

Unique Four-Electron Metal-to-Cage Charge Transfer of Th to a C82 Fullerene Cage: Complete Structural Characterization of Th@C3v(8)-C82

Surface impact on nanoparticle-based magnetic resonance imaging contrast agents

Formation of Spherical Aromatic Endohedral Metallic Fullerenes. Evaluation of Magnetic Properties of M@C28 (M = Ti, Zr, and Hf) from DFT calculations

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Unique Four-Electron Metal-to-Cage Charge Transfer of Th to a C₈₂ Fullerene Cage: Complete Structural Characterization of Th@C_3v(8)-C₈₂

Unique Four-Electron Metal-to-Cage Charge Transfer of Th to a C₈₂ Fullerene Cage: Complete Structural Characterization of Th@C_3v(8)-C₈₂

Formation of Spherical Aromatic Endohedral Metallic Fullerenes. Evaluation of Magnetic Properties of M@C₂₈ (M = Ti, Zr, and Hf) from DFT calculations