Two new conjugated porphyrin-based systems (dimers 3 and 4) endowed with suitable crown ethers have been synthesized as receptors for a fullerene-ammonium salt derivative (1). Association constants in solution have been determined by UV-vis titration experiments in CH2Cl2 at room temperature. The designed hosts are able to associate up to two fullerene-based guest molecules and present associat...

The first fullerene-based X-ray contrast agent (CA) has been designed, synthesized, and characterized. The new CA is an externally functionalized derivative of C60 that is conceptually based on contemporary X-ray CA, all of which use iodine as the X-ray attenuating vehicle and are based on the 2,4,6-triiodinated-benzene-ring substructure. Using a modified Bingel-type reaction, a single addend c...

Microcrystalline mixture of fullerene dimer oxides (C120On; n ˆ 1; 2; 3; . . .) was extracted from decomposed C60Br24. Low-temperature FTIR studies of the product showed the absence of orientational ordering transitions indicating freezing of C60 rotations due to inter-cage bonding and epoxidation. Characteristic features due to inter-cage vibrations are seen in the far IR spectrum. Bond cleava...

Introduction: Since the synthesis, isolation and characterization of fullerenes more than a decade ago, there has been considerable interest in ascertaining whether or not this new family of carbon (C) molecules occur naturally on the Earth or in the Cosmos (e.g. circumstellar shells, interstellar medium or ISM etc.) [1,2,3]. For example, it has been suggested that the fullerene molecule, C60, ...

How to create novel desired structures by rational design of building blocks represents a significant challenge in materials science. Here we report a conceptually new design principle for creating supracolloidal fullerene-like cages through the self-assembly of soft patchy particles interacting via directional nonbonded interactions by mimicking non-planar sp2 hybridized carbon atoms in C60. O...

The most stable fullerene structures from C20 to C60 are chosen to study the energetics and geometrical consequences of encapsulating the rare gas elements He, Ne, or Ar inside the fullerene cage using dispersion corrected density functional theory. An exponential increase in stability is found with increasing number of carbon atoms. A similar exponential law is found for the volume expansion o...

Self-consistent charge density functional tight-binding and density functional theory calculations have been employed to study the energetics of the graphene−C60 fullerene fusion. We show that there is an optimal value of the bond-puckering angle of single-layer graphene-like systems, which facilitates fusion with other low-dimension carbon systems. Specifically, chemical attachment of a C60 fu...

An easy, high-yield and atom-economic procedure of a C60 fullerene modification using a reaction of fullerene C60 with N-alkylisatins in the presence of tris(diethylamino)phosphine to form novel long-chain alkylindolinone-substituted methanofullerenes (AIMs) is described. Optical absorption, electrochemical properties and solubility of AIMs were studied. Poly(3-hexylthiophene-2,5-diyl) (P3HT)/A...

We report on the formation of fullerene-derived nanostructures on Au(111) at room temperature and under UHV conditions. After low-energy ion sputtering of fullerene films deposited on Au(111), bright spots appear at the herringbone corner sites when measured using a scanning tunneling microscope. These features are stable at room temperature against diffusion on the surface. We carry out DFT ca...

The nature of flavonoids in polar organic solvents solutions is studied using classical molecular dynamics simulations considering quercetin as an archetypical flavonoid and acetone, dimethylformamide dimethyl sulfoxide representatives with different polarity. solvation, intermolecular forces (hydrogen bonding) interactions the are analyzed. Likewise, role on changing solvent properties possibi...