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Fullerene C60

Yurij I Prylutskyy, Inna V Vereshchaka, Andriy V Maznychenko, Nataliya V Bulgakova, Olga O Gonchar, Olena A Kyzyma, Uwe Ritter, Peter Scharff, Tomasz Tomiak, Dmytro M Nozdrenko, Iryna V Mishchenko, Alexander I Kostyukov
BACKGROUND: Bioactive soluble carbon nanostructures, such as the C60 fullerene can bond with up to six electrons, thus serving by a powerful scavenger of reactive oxygen species similarly to many natural antioxidants, widely used to decrease the muscle fatigue effects. The aim of the study is to define action of the pristine C60 fullerene aqueous colloid solution (C60FAS), on the post-fatigue recovering of m. triceps surae in anaesthetized rats. RESULTS: During fatigue development, we observed decrease in the muscle effort level before C60FAS administration...
January 13, 2017: Journal of Nanobiotechnology
Di Gao, Shawkat M Aly, Paul-Ludovic Karsenti, Gessie Brisard, Pierre D Harvey
Two electron transfer polyads built upon [C60]-[ZnP]-[BODIPY] (1) and [ZnP]-[ZnP](-[BODIPY])(-[C60]) (2), where [C60] = N-methyl-2-phenyl-3,4-fulleropyrrolidine, [BODIPY] = boron dipyrromethane, and [ZnP] = zinc(ii) porphyrin, were synthesized along with their corresponding energy transfer polyads [ZnP]-[BODIPY] (1a) and [ZnP]-[ZnP]-[BODIPY] (2a) as well as relevant models. These polyads were studied using cyclic voltammetry, DFT computations, steady state and time-resolved fluorescence spectroscopy, and fs transient absorption spectroscopy...
January 12, 2017: Physical Chemistry Chemical Physics: PCCP
E V Litasova, V V Iljin, A V Sokolov, V B Vasilyev, M A Dumpis, L B Piotrovskiy
It is shown for the first time that the mammalian enzymes can cause the degradation of the C60 fullerene molecules. This biodegradation is caused by the action of а hypochlorite generated neutrophil enzyme myeloperoxidase of fullerene molecule and leads to the loss of the topology of the fullerene core.
November 2016: Doklady. Biochemistry and Biophysics
O V Lynchak, Yu I Prylutskyy, V K Rybalchenko, O A Kyzyma, D Soloviov, V V Kostjukov, M P Evstigneev, U Ritter, P Scharff
The antitumor activity of pristine C60 fullerene aqueous solution (C60FAS) compared to 5-fluorouracil (5-FU) and pyrrole derivative 1-(4-Cl-benzyl)-3-Cl-4-(CF3-fenylamino)-1H-pyrrol-2.5-dione (MI-1) cytostatic drugs was investigated and analyzed in detail using the model of colorectal cancer induced by 1.2-dimethylhydrazine (DMH) in rats. The number, size, and location of the tumors were measured, and the pathology was examined. It was found that the number of tumors and total lesion area decreased significantly under the action of C60FAS and MI-1...
December 2017: Nanoscale Research Letters
Li Wang, Jin-Ting Ye, He Chen, Zhen-Zhen Chen, Yong-Qing Qiu, Hai-Ming Xie
To reveal a new structure-property relationship regarding the nonlinear optical (NLO) properties of fullerenes that are associated with gamma (γ) density, fullerenes I (C40, C50, C60 and C70), whose heights range from 4.83 to 7.96 Å, and II (C24, C36, C48 and C72), whose widths range from 4.45 to 8.22 Å, have been the research objects. Calculation of their geometric and electronic structures, absorption spectra, and the second hyperpolarizability (γ) and the γ density analysis have been performed. It is found that the electronic spatial extent and the polarizability (α) value increase linearly as the fullerenes increase by every 12 carbon atoms...
January 5, 2017: Physical Chemistry Chemical Physics: PCCP
Dan Li, Qing Liu, Jieming Zhen, Zhimin Fang, Xiang Chen, Shangfeng Yang
By using a facile one-pot nucleophilic addition reaction, we synthesized a novel imidazole (IMZ)-functionalized fullerene (C60-IMZ), and applied it as a third component of inverted ternary polymer solar cells (PSCs), leading to dramatic efficiency enhancement. According to FT-IR, XPS spectroscopic characterizations and elemental analysis, the chemical structure of C60-IMZ was determined with the average IMZ addition number estimated to be six. The lowest unoccupied molecular orbital (LUMO) level of C60-IMZ measured by cyclic voltammetry was -3...
January 3, 2017: ACS Applied Materials & Interfaces
Vijayakumar C Nair, Chinnadurai Muthu, Andrey L Rogach, Reiko Kohara, Vasudevanpillai Biju
Hydrophobically capped nanocrystals of formamidinium lead bromide (FAPbBr3 ) perovskite (PNC) show bright and stable fluorescence in solution and thin-film states. When compared with isolated PNCs in a solution, close-packed PNCs in a thin film show extended fluorescence lifetime (ca. 4.2 μs), which is due to hopping or migration of photogenerated excitons among PNCs. Both fluorescence quantum efficiency and lifetime decrease in a PNC thin film doped with fullerene (C60 ), which is attributed to channeling of exciton migration into electron transfer to C60 ...
December 30, 2016: Angewandte Chemie
Alejandro Valderrama, Radamés Reynoso, Raúl W Gómez, Vivianne Marquina, Martín Romero
We report first-principles calculations carried out to analyze the adsorption of calcium on the outer surface of the fullerene C60, yielding [C60 + mCa]. Geometric optimization (GO) and molecular dynamics (MD) simulation were performed using the plane-wave pseudopotential method within the framework of density functional theory (DFT) and time-dependent DFT (TD-DFT) to investigate the configurations, the associated energies in the ground state, and the stabilities of fullerenes and endofullerenes doped with radioactive sodium iodide when they interact with calcium atoms on the outer fullerene surface (i...
January 2017: Journal of Molecular Modeling
Yi Wang, Melanie Moses-DeBusk, Lauren Stevens, Junkai Hu, Peter Y Zavalij, Kit Hansell Bowen, Brett I Dunlap, Evan R Glaser, Bryan W Eichhorn
K5Sb4 and K3Sb7 Zintl ion precursors react with Pd(PPh3)4 in ethylenediamine/toluene/PBu4(+) solutions to give crystals of Sb@Pd12@Sb20(n-)/PBu4(+) salts where n = 3, 4. The clusters are structurally identical in the two charge states, with near perfect Ih point symmetry, and can be viewed as an Sb@Pd12 icosahedron centered inside of an Sb20 dodecahedron. The metric parameters suggest very weak Sb-Sb and Pd-Pd interactions with strong radial Sb-Pd bonds between the Sb20 and Pd12 shells. All-electron DFT analysis shows the 3- ion to be diamagnetic with Ih symmetry and a 1...
December 24, 2016: Journal of the American Chemical Society
Yanan Di, Yann Aminot, Declan C Schroeder, James W Readman, Awadhesh N Jha
We used the marine bivalve (Mytilus galloprovincialis) to assess a range of biological or biomarker responses following exposure to a model-engineered nanoparticle, C60 fullerene, either alone or in combination with a model polycyclic aromatic hydrocarbon, benzo(α)pyrene [B(α)P]. An integrated biomarker approach was used that included: (i) determination of 'clearance rates' (a physiological indicator at individual level), (ii) histopathological alterations (at tissue level), (iii) DNA strand breaks using the comet assay (at cellular level) and (iv) transcriptional alterations of p53 (anti-oncogene) and ras (oncogene) determined by real-time quantitative polymerase chain reaction (at the molecular/genetic level)...
January 2017: Mutagenesis
Naoki Ousaka, Fumihiko Mamiya, Yoshiaki Iwata, Katsuyuki Nishimura, Eiji Yashima
A one-handed 310 -helical hexapeptide is efficiently encapsulated within the helical cavity of st-PMMA when a fullerene (C60 ) derivative is introduced at the C-terminal end of the peptide. The encapsulation is accompanied by induction of a preferred-handed helical conformation in the st-PMMA backbone with the same-handedness as that of the hexapeptide to form a crystalline st-PMMA/peptide-C60 inclusion complex with a unique optically active helix-in-helix structure. Although the st-PMMA is unable to encapsulate the 310 -helical peptide without the terminal C60 unit, the helical hollow space of the st-PMMA is almost filled by the C60 -bound peptides...
December 21, 2016: Angewandte Chemie
Ehsan Monazami, John B McClimon, James Rondinelli, Petra Reinke
The understanding and control of molecule-metal interfaces is critical to the performance of molecular electronics and photovoltaics devices. We present a study of the interface between C60 and W, which is a carbide-forming transition metal. The complex solid-state reaction at the interface can be exploited to adjust the electronic properties of the molecule layer. Scanning tunneling microscopy/spectroscopy measurements demonstrate the progression of this reaction from wide band gap (>2.5 eV) to metallic molecular surface during annealing from 300 to 800 K...
December 21, 2016: ACS Applied Materials & Interfaces
Wolfgang Brenner, Tanya K Ronson, Jonathan R Nitschke
The self-assembly of 4-fold-symmetric porphyrins with Fe(II) or Zn(II) gave a new cubic M(II)8L6 cage framework with electron-deficient walls. This cage bound C60-indene or C60-anthracene bisadducts selectively, whereas unfunctionalized fullerenes and monoadducts were not encapsulated. The Fe(II)8L6 cage also enabled the reaction of C60 and anthracene to yield the bisadducts selectively under conditions where no reaction was observed in the absence of the cage. These findings have relevance in the context of polymer solar cells, where C60 bisadducts have found use as electron acceptors, because these adducts currently require laborious and time-consuming syntheses and purification...
December 20, 2016: Journal of the American Chemical Society
Andrey Kh Vorobiev, Ruslan R Gazizov, Andrey Ya Borschevskii, Vitaliy Yu Markov, Vitaliy A Ioutsi, Victor A Brotsman, Lev N Sidorov
Solution phase photochemical reaction of fullerene with perfluorinated alkyldiiodides I-RF-I can be efficiently initiated by visible range irradiation that targets solely the fullerene component. Photoinduced electron transfer from fullerene onto the diiodide component effects dissociative formation of alkyl radicals RFI(•) subsequently consumed by C60 to give the principal detectable radical intermediate C60RFI(•). Experimentally established second-order kinetics with respect to the fullerene concentration evidence that fullerene plays its two roles of photocatalyst and reactant in a decoupled fashion, which suggests its catalytic ability to be of potential use in more complex photochemical systems...
January 3, 2017: Journal of Physical Chemistry. A
San-E Zhu, Kai-Qing Liu, Xue-Fei Wang, An-Dong Xia, Guan-Wu Wang
Two visible light-harvesting perylenebisimide (PDI)-[60]fullerene (C60) systems, dyad P1 with one C60 unit and triad P2 with two C60 units, have been synthesized. Both systems are axially symmetrical with a rigid biphenyl linker, ensuring a relatively fixed spatial distance between the donor and acceptor, preventing through-space interaction, and enhancing energy transfer. Steady-state and transient spectroscopy, electrochemistry, as well as theoretical calculations have been used to investigate the electrochemical and photophysical properties of the two systems...
December 16, 2016: Journal of Organic Chemistry
Yoshifumi Hashikawa, Michihisa Murata, Atsushi Wakamiya, Yasujiro Murata
The removal of addends on the fullerene C60 cage plays an important role in the final stage for synthesizing endohedral fullerenes by the molecular surgery method. We developed a cobalt-mediated reaction to regenerate C60 from N-substituted C60 derivatives (aziridinofullerene and azafulleroid). In these reactions, we found the formation of a green monovalent-cobalt complex of C60, and its structure was unambiguously determined by X-ray analysis. The characteristic electronic structure of this cobalt complex was studied by IR and UV-vis absorption spectroscopy and electrochemical analyses...
December 16, 2016: Organic Letters
Yago García-Rodeja, Miquel Solà, Israel Fernández
The Diels-Alder reactivity of C59NH azafullerene has been explored computationally. The regioselectivity of the process and the factors controlling the reduced reactivity of this system with respect to the parent C60 fullerene have been analyzed in detail by using the activation strain model of reactivity and the energy decomposition analysis method. It is found that the presence of the nitrogen atom and the CH fragment in the fullerene reduces the interaction between the deformed reactants along the entire reaction coordinate...
December 15, 2016: Journal of Organic Chemistry
Andreas W Hauser, María Pilar de Lara-Castells
A recent experimental study [Renzler et al., J. Chem. Phys., 2016, 145, 181101] on superfluid helium nanodroplets reported different reactivities for Cs atoms and Cs2 dimers with C60 fullerenes inside helium droplets. Alkali metal atoms and clusters are heliophobic, therefore typically residing on the droplet surface, while fullerenes are fully immersed into the droplet. In this theoretical study, which combines standard methods of computational chemistry with orbital-free helium density functional theory, we show that the experimental findings can be interpreted in the light of a quenched electron-transfer reaction between the fullerene and the alkali dopant, which is additionally hindered by a reaction barrier stemming from the necessary extrusion of helium upon approach of the two reactants...
January 4, 2017: Physical Chemistry Chemical Physics: PCCP
A S Fedorov, A A Kuzubov, A S Kholtobina, E A Kovaleva, J Knaup, S Irle
Density functional theory (DFT) and density functional tight binding (DFTB) molecular dynamics (DFTB/MD) simulations of embedding and relaxation of buckminsterfullerene C60 molecules chemisorbed on (001) and (111) surfaces and inside bulk silicon lattice were performed. DFT calculations of chemisorbed fullerenes on both surfaces show that the C60 molecule deformation was very small and the C60 binding energies were roughly ∼4 eV. The charge analysis shows that the C60 molecule charges on (001) and (111) surfaces were between -2 and -3...
December 15, 2016: Journal of Physical Chemistry. A
Dmitry I Sharapa, Johannes T Margraf, Andreas Hesselmann, Timothy Clark
The self-assembly of molecular building blocks is a promising route to low-cost nanoelectronic devices. It would be very appealing to use computer-aided design to identify suitable molecules. However, molecular self-assembly is guided by weak interactions, such as dispersion, which have long been notoriously difficult to describe with quantum chemical methods. In recent years, several viable techniques have emerged, ranging from empirical dispersion corrections for DFT to fast perturbation and coupled-cluster theories...
December 13, 2016: Journal of Chemical Theory and Computation
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