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...

We investigate the motion of a nano tippe top, which is formed from a C60 fullerene, and which is assumed to be spinning on either a graphene sheet or the interior of a single-walled carbon nanotube. We assume no specific geometric configuration for the top, however for example, the nano tippe top might be formed by joining a fullerene C60 with a small segment of a smaller radius carbon nanotub...

This work shows the potential of modified screen-printed carbon electrodes (SPCEs) for sensitive and selective detection 4-ethylphenol in wine. Gold nanoparticles (AuNPs) fullerene C60 (C60), sensors have been compared. pH supporting electrolyte, deposition time working temperature optimized considering their influence voltammetric pulse response 4-ethylphenol. Under optimal conditions measurem...

Shigeo Maruyama and Yasutaka Yamaguchi Department of Mechanical Engineering, The University of Tokyo, 7-3-1 Hongo, Bunkyo-ku, Tokyo 113, Japan TEL/FAX: +81-3-5800-6983 e-mail: [email protected] Abstract The formation process of imperfect fullerenes C60 and C70 was simulated using the molecular dynamics method as described in our previous report. These imperfect fullerenes were kep...

Water exists in two forms, para and ortho, that have nuclear spin states with different symmetries. Here we report the conversion of fullerene-encapsulated para-water to ortho-water. The enrichment of para-water at low temperatures is monitored via changes in the electrical polarizability of the material. Upon rapid dissolution of the material in toluene the excess para-water converts to orthow...

The first synthesis of endohedral fullerene containing molecular hydrogen, H2@C60, is briefly summarized. The synthesis was conducted according to what we call the ‘molecular surgical method’, that is, opening a hole on a C60 surface, enlargement of the hole, insertion of a guest species and enclosure of the hole without loss of the encapsulated guest. The entire process involves three chemical...

In the supramolecular complex H2@C60, the lightest of molecules, H2, is encapsulated inside the most highly symmetric molecule C60. The elegance and apparent simplicity of H2@C60 conceal highly intricate quantum dynamics of the coupled translational and rotational motions of the guest molecule in a nearly spherical nanoscale cavity, which embodies some of the most fundamental concepts of quantu...

First principles calculations based on gradient corrected density functional theory and molecular dynamics simulations of Ca decorated fullerene yield some novel results: (1) C60 fullerene decorated with 32 Ca atoms on each of its 20 hexagonal and 12 pentagonal faces is extremely stable. Unlike transition metal atoms that tend to cluster on a fullerene surface, Ca atoms remain isolated even at ...

We report a comprehensive in vitro study of the photo-oxidative stress on different biomolecular and cellular targets generated in the presence of fullerol C60(OH)n , a novel, fullerene-based and water-soluble sensitizer of singlet oxygen (1 g). The photodynamic efficiency of fullerol C60(OH)n was checked by using a singlet oxygen scavenger, TMP-OH, and the electron spin resonance (ESR) techniq...