Pattern formation on carbon nanotube surfaces

Calculations of fluorine binding and migration on carbon nanotube surfaces show that fluorine forms varying surface superlattices at increasing temperatures. The ordering transition is controlled by the surface migration barrier for fluorine atoms to pass through next neighbor sites on the nanotube, explaining the transition from semi-ionic low coverage to covalent high coverage fluorination observed experimentally for gas phase fluorination between 200 and 250 degrees C. The effect of solvents on fluorine binding and surface diffusion is explored.     

Cu_2O particles with ordered pores via electrochemical deposition method

Cu2O particles cube with ordered pores are electrodeposited by using colloidal crystal template method. The shape of Cu2O cube particle is partly determined by its growing habit. Therefore, Cu2O cube particles with ordered pores are fabricated instead of three dimensional inverse opal structures.     

Quantum chemical study of the reactivity of C60HR and C60(CHR) derivatives

In the present work a quantum chemical study of a series of substituted hydrofullerenes, C(60)HR, and a series of methanofullerenes, C(60)(CHR), is presented. Their reactivity and geometrical, energetic, electronic, and magnetic properties, as well as the influence of the substituent, are discussed. As a probe of the reactivity, the acidic properties of these fullerene derivatives were predicted, based on the calculated deprotonation energies, with a previously set up scheme. The electronic delocalization upon deprotonation was described, and the global (magnetizabilities) and local aromaticity (nucleus-independent chemical shifts) was analyzed and compared with respect to the group properties for the series of functional groups. The geometries of both acidic and basic forms were fully optimized at the AM1 level, and all property calculations were performed at the HF/3-21G and the B3LYP/6-31G* level of theory.     

Photodynamic Therapy: Tumor Targeting with Adenoviral Proteins

A brief summary of the mechanisms involved in photodynamic therapy (PDT) and the role of delivery vehicles for photosensitizer targeting is addressed. Phthalocyanines (Pc) have been coupled to adenovirus type 2 capsid proteins including the hexon, the penton base and the fiber to enhance their target selectivity. Adenovirus penton base proteins contain the arginine-glycine-aspartic acid peptidic sequence (RGD) motif known to bind with great affinity and high specificity to integrin receptors, expressed by several types of cancer. Tetrasulfonated aluminum phthalocyanine (AlPcS4) was covalently coupled to the various capsid proteins via one or two caproic acid spacer chains (A1 or A2) in 7:1 up to 66:1 molar ratios. The capacity of the bioconjugates for singlet oxygen production, as measured by an L-tryptophan oxidation assay, was strongly reduced, likely reflecting scavenging by the carrier. Cell adsorption and in vitro photocytotoxicity assays were carried out using the A549 and HEp2 human cell lines expressing integrin receptors, and one murine, the EMT-6 cell line, which lacks receptors for the RGD sequence. The AlPcS4A2-protein complexes induced greater cytotoxicity as compared to the analogous AlPcS4A1 preparations. The penton base-AlPcS4A2 derivative was the more phototoxic for all cell lines tested. Tumor response studies using Balb/c mice with EMT-6 tumor implants demonstrated that the free AlPcS4A2 induced complete tumor regression at a dose of 1 mumol/kg and 400 J/cm2, which is comparable to the activity of the known AlPcS2adj. A mixture of adenovirus type 2 soluble proteins covalently labeled with AlPcS4A2 required 0.5 mumol/kg to induce the same response with the same light dose, suggesting that the high affinity RGD/receptor complex is able to target Pc for PDT.     

Meta-code for systematic analysis of chemical addition (SACHA): application to fluorination of C70 and carbon nanostructure growth

We present a new computer program able to systematically study chemical addition to and growth or evolution of carbon nanostructures. SACHA is a meta-code able to exploit a wide variety of pre-existing molecular structure codes, automating the otherwise onerous task of constructing, running, and analyzing the large number of input files that are required when exploring structural isomers and addition paths. By way of examples we consider fluorination of the fullerene cage C70 and carbon nanostructure growth through C2 addition. We discuss the possibilities for extension of this technique to rapidly and efficiently explore structural energy landscapes and application to other areas of chemical and materials research.     

First preparation of (+)-spathulenol. Regio- and stereoselective oxidation of (+)-aromadendrene with ozone.

(+)-Spathulenol was prepared for the first time in three reaction steps from (+)-aromadendrene by two subsequent ozonizations the second of which was regio- and stereoselective, followed by a Wittig reaction. The overall recycle yield was 13%.