Density functional theory (DFT) calculations were carried out to study the reaction mechanism of the Suzuki-Miyaura rhodium-catalyzed hydroarylation of fullerene (C60) by phenylboronic acid in the presence of water. As found experimentally, our results confirm that addition of the phenyl group and the hydrogen atom in C60 occurs at the [6,6] bond. The rate-determining step corresponds to the si...

Platinum(ii) bis(N-(4-ethynylphenyl)carbazole)bipyridine fullerene complexes, (Cbz)2-Pt(bpy)-C60 and ((t)BuCbz)2-Pt(bpy)-C60, were synthesized. Their photophysical properties were studied by electronic absorption and emission spectroscopy and the origin of the transitions was supported by computational studies. The electrochemical properties were also studied and the free energies for charge-se...

STM has been used to characterize fluctuation properties of segments of step edges partly covered by C60 on Ag 111 at room temperature. The distribution of C60 at step edges exhibits a step orientation dependence: Low-symmetry step edges are more favorable for C60 binding. The temporal correlation functions of step segments between C60-covered step regions scale as a power law, with an average ...

in the present investigation efforts have been made to synthesis polyvinyl pyridine (pvpy) /c60 conjugatesthrough 2, 2-azobisisobutyronitrile (aibn) initiated insitu polymerization of pvpy in scco2.the processof synthesis was monitored under different reaction conditions ranging 1200-1800psi, 60-90 oc over 6hours. the progress of polymerization was monitored rheoviscometrically. the concentrati...

An increase of the intracellular reactive oxygen species (ROS) concentration leads to the development of oxidative stress and, thus, to the damage of cell components. The cause-and-effect relations between these processes have not been fully established yet. The ability of photo excited supramolecular composites containing fullerenes C60 immobilized at nanosilica particles to generate reactive ...

A modeling study of C60 in nanotubes is presented, with focus on a new approach. We report on the elastic properties, energetics, and certain tribological issues, for C60 inside (n, n) nanotubes, with n ranging from 5 to 10. A new combined molecular dynamics/continuum approach with account of both the nonbonded and bonded interactions was used. The elastic properties of the nanotube were analyt...

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 ...

We report a first-principle study of the tunable hydrogenation of endohedral metallofullerenes M@C60 and M2@C60, where M ) Li, Be, Mg, Ca, Al, and Sc. The interaction between the encapsulated metal atoms and the C60 cage leads to a tuning of the hydrogen binding in a desired manner as the hydrogenation proceeds. At lower H densities, when H atoms are too strongly bound to pure C60, the endohedr...

Background & Objective: The potent antioxidant property of fullerene C60 nanoparticles and their derivatives has been demonstrated in a wide range of in vitro and in vivo studies. Hence, we examined the effects of fullerene C60 on the oxidative stress parameters at brain and liver of rats in normal situation. Materials & Methods: The study was performed in two groups of Wistar rats (each group...

Nano-scale particles have attracted a lot of attention for its potential use in medical studies, in particular for the diagnostic and therapeutic purposes. However, the toxicity and other side effects caused by the undesired interaction between nanoparticles and DNA/RNA are not clear. To address this problem, a model to evaluate the general rules governing how nanoparticles interact with DNA/RN...