Comment on “Electronic Transport, Structure, and Energetics of Endohedral Gd@C<sub>82</sub> Metallofullerenes”

Wang, Lei; Yang, Deren

doi:10.1021/nl050730a

Cited by 11 publications

(22 citation statements)

References 6 publications

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“…The separation of Gd@C 82 was performed by a two-step High Performance Liquid Chromatography (HPLC, LC908-C60, Japan Analytical Industry Co), the details were reported in Refs. (31–32). 31–32 The purity of the final Gd@C 82 product was >99.5%.…”

Section: Methodsmentioning

confidence: 99%

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[Gd@C₈₂(OH)₂₂]_n Nanoparticles Induce Dendritic Cell Maturation and Activate Th1 Immune Responses

et al. 2010

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Dendritic cells play a pivotal role in host immune defense, such as elimination of foreign pathogen and inhibition of tumorigenesis. In this paper, we report that [Gd@C 82 (OH) 22 ] n could induce phenotypic maturation of dendritic cells by stimulating DC production of cytokines including IL-12p70, upregulating DC costimulatory (CD80, CD83, and CD86) and MHC (HLA-A,B,C and HLA-DR) molecules, and switching DCs from a CCL5-responsive to a CCL19-responsive phenotype. We found that [Gd@C 82 (OH) 22 ] n can induce dendritic cells to become functionally mature as illustrated by their capacity to activate allogeneic T cells. Mice immunized with ovalbumin in the presence of [Gd@C 82 (OH) 22 ] n exhibit enhanced ovalbumin-specific Th1-polarized immune response as evidenced by the predominantly increased production of IFNγ, IL-1β, and IL-2. The [Gd@C 82 (OH) 22 ] n nanoparticle is a potent activator of dendritic cells and Th1 immune responses. These new findings also provide a rational understanding of the potent anticancer activities of [Gd@C 82 (OH) 22 ] n nanoparticles reported previously.

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Section: Methodsmentioning

confidence: 99%

“…(31–32). 31–32 The purity of the final Gd@C 82 product was >99.5%. Gd@C 82 (OH) 22 was synthesized by the alkaline reaction, the same as reported in Refs.…”

Section: Methodsmentioning

confidence: 99%

[Gd@C₈₂(OH)₂₂]_n Nanoparticles Induce Dendritic Cell Maturation and Activate Th1 Immune Responses

et al. 2010

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“…The latter authors argued that Senapati et al [24] obtained their conclusion only for one of the anomalous positions [25,26]. In addition, we note that in all previous calculations on Gd@C 82 the Gd-4f-electrons were treated without any on-side correlation correction.…”

Section: Introductionmentioning

confidence: 70%

“…In this study by Kobayashi and Nagase [11], structural relaxation of Gd@C 82 metallofullerene with different initial positions of the Gd atom in the cage was not considered. Later, Senapati et al [24,25,26] have reported that their scalar relativistic DFT calculations with effective core potentials (ECP) did not agree with the MEM/Rietveld-based X-ray synchrotron powder diffraction structure of Nishibori et al [23]. They have found the most stable position of the Gd atom adjacent to the C-C double bond but not on the C 2 molecular axis of the C 82 cage.…”

Section: Introductionmentioning

confidence: 99%

Structural, Magnetic, and Electronic Properties of the Monometallofullerene Gd@C_82 : Theory

Sebetci,

Richter

2009

Preprint

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The structural, electronic, and magnetic properties of Gd@C 82 endohedral metallofullerene have been studied by employing on-site correlation corrected, scalar-relativistic and full-relativistic density functional theory within the local density and generalized gradient approximations. The experimentally observed reduction of the magnetic moment of Gd@C 82 with respect to that of a free Gd +3 ion can be explained by a tiny hybridization between unoccupied Gd-4f states and carbonπ states, resulting in a generic antiferromagnetic coupling of the Gd-4f spin with the remaining unpaired spin in the hybridized molecular orbital.

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“…Because of the antiferromagnetic coupling of the singly-occupied electrons of the metal and the cage, either Gd@C 60 or Gd@C 82 has a ground state spin of three and spin multiplicity of seven [47][48][49][50][51]. Because of the antiferromagnetic coupling of the singly-occupied electrons of the metal and the cage, either Gd@C 60 or Gd@C 82 has a ground state spin of three and spin multiplicity of seven [47][48][49][50][51].…”

mentioning

confidence: 99%

Oxidation-induced water-solubilization and chemical functionalization of fullerenes C₆₀, Gd@C₆₀and Gd@C₈₂: atomistic insights into the formation mechanisms and structures of fullerenols synthesized by different methods

Wang

Zhao

et al. 2015

Nanoscale

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Water-solubilization is the prerequisite to endow the pristinely hydrophobic fullerenes with biocompatibility and biofunctionality, which has been widely applied to derive fullerene-based nanomaterials for biomedical applications. Oxidation reactions using O2 and H2O2 are the most commonly used approaches to this end, through which fullerenols with different structural features can be obtained. Despite the progress in the syntheses and bioapplications of fullerenols, their formation mechanisms and structures at the atomic level, which substantialize their physical properties and biofunctions, have been little understood. Using density functional theory calculations, we comparatively study the mechanisms and product structures for the oxidations of C60, Gd@C60 and Gd@C82 using both O2 and H2O2 as oxidizing agents under both neutral and alkaline aqueous conditions. We predict the formation mechanisms and product structures corresponding to the different synthetic conditions. Briefly, the H2O2 oxidations of C60, Gd@C60 and Gd@C82 under neutral conditions do not occur readily at room temperature because of the high energy barriers, whereas the H2O2 oxidations can readily proceed under alkaline conditions. The oxygen-containing groups of the fullerenols obtained under these conditions include hydroxyl, carbonyl, hemiacetal and deprotonated vic-diol. In contrast, through O2 oxidation under alkaline conditions, the most probable oxygen-containing groups for C60 fullerenols are epoxide and deprotonated vic-diol, and those for Gd@C60 and Gd@C82 fullerenols are hydroxyls and carbonyls. The results explain a wide range of experimental findings reported before. More importantly, they provide atomistic-level insights into the formation mechanisms and structures for various fullerenols, which are of fundamental interest for understanding their biomedical applications in the future.

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Comment on “Electronic Transport, Structure, and Energetics of Endohedral Gd@C₈₂ Metallofullerenes”

Cited by 11 publications

References 6 publications

[Gd@C₈₂(OH)₂₂]_n Nanoparticles Induce Dendritic Cell Maturation and Activate Th1 Immune Responses

[Gd@C₈₂(OH)₂₂]_n Nanoparticles Induce Dendritic Cell Maturation and Activate Th1 Immune Responses

Structural, Magnetic, and Electronic Properties of the Monometallofullerene Gd@C_82 : Theory

Oxidation-induced water-solubilization and chemical functionalization of fullerenes C₆₀, Gd@C₆₀and Gd@C₈₂: atomistic insights into the formation mechanisms and structures of fullerenols synthesized by different methods

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Comment on “Electronic Transport, Structure, and Energetics of Endohedral Gd@C82 Metallofullerenes”

Cited by 11 publications

References 6 publications

[Gd@C82(OH)22]n Nanoparticles Induce Dendritic Cell Maturation and Activate Th1 Immune Responses

[Gd@C82(OH)22]n Nanoparticles Induce Dendritic Cell Maturation and Activate Th1 Immune Responses

Structural, Magnetic, and Electronic Properties of the Monometallofullerene Gd@C_82 : Theory

Oxidation-induced water-solubilization and chemical functionalization of fullerenes C60, Gd@C60and Gd@C82: atomistic insights into the formation mechanisms and structures of fullerenols synthesized by different methods

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Comment on “Electronic Transport, Structure, and Energetics of Endohedral Gd@C₈₂ Metallofullerenes”

[Gd@C₈₂(OH)₂₂]_n Nanoparticles Induce Dendritic Cell Maturation and Activate Th1 Immune Responses

[Gd@C₈₂(OH)₂₂]_n Nanoparticles Induce Dendritic Cell Maturation and Activate Th1 Immune Responses

Oxidation-induced water-solubilization and chemical functionalization of fullerenes C₆₀, Gd@C₆₀and Gd@C₈₂: atomistic insights into the formation mechanisms and structures of fullerenols synthesized by different methods