C-Fe chains due to segregated carbon impurities on Fe(1 0 0)

Bulk carbon impurities segregate at the Fe(1 0 0) surface and, upon thermal annealing, can form metastable surface phases with local and long range order and peculiar electronic properties. We present a surface science study of C-segregated Fe(1 0 0) with scanning tunneling microscopy, angle resolved photoemission, and ab initio calculations of the surface structure and electron states. In particular the c(3√2 × √2) structure, observed for 0.67 atomic layers of C segregated at the iron surface, is found to be due to self-organized carbon stripes made of zig-zag chains. The strong hybridization between C and Fe was observed in ARPES spectra.     

Circular dichroism and theoretical studies on the inclusion of the antimalarian drug Licochalcone-A in β-cyclodextrin

The Induced Circular Dichroism of the complex formed by inclusion of Licochalcone-A (a powerful antimalarian of natural origin) and β-cyclodextrin was measured and calculated. The association constant was determined by titration experiments of ICD and fluorescence. The lowest energy conformations of the complex were obtained through docking procedures and their Circular Dichroism was evaluated within the Tinoco framework. The geometry of the complex was found to be consistent with the main experimental features.     

Synthesis and spectroscopic properties of highly water-soluble perylene derivatives

Most known perylene diimides are lipophilic, with few exceptions of hydrophilic derivatives. Even in the latter case, the compounds have limited water solubility and show a strong tendency to self-aggregation. In this paper we present the synthesis of four new perylene derivatives with three and four basic side chains, obtained by functionalizing the bay-area of perylene. These molecules show great solubility in aqueous media as hydrochlorides and their tendency to self-aggregate is remarkably reduced with respect to the previously synthesized two-chained perylene diimides. Their different spectroscopic properties in various solvents and conditions are reported and discussed.     

Circular‐Dichroism Studies on Artemisinin and Epiartemisinin and Their β‐Cyclodextrin Complexes in Solution

The circular dichroism (CD) spectra of the powerful antimalarian active principle artemisinin (ART; 1 ) from Artemisia annua, and of epiartemisinin (EPI, 2), its C(7) epimer, were studied in solution in the presence and absence of β‐cyclodextrin (β‐cd). A significant inversion of sign in the region of the second electronic transition was detected. The rotational strengths were successfully calculated within the time‐dependent density functional theory (DFT), which enabled us to establish a correlation between the molecular recognition and the biological acitivities of the two isomers.     

Asymmetric Synthesis in the Presence of Cyclodextrins

Oxidative couplings of 2-naphthol, 6-bromo-2-naphthol and2-naphthylamine were achieved at room temperature in the presence of H₂O₂, horseradish peroxidase and a suitable cyclodextrin.2-Thionaphthol behaved differently, yielding the corresponding disulfide. Yields of binaphthyl derivatives were generally excellent, and a fairly good enantiomeric excess was observed. Under similar reaction conditions methyl 2-(6-methoxy-2-naphthyl) propanoate, when treated with esterase in the presence of cyclodextrin, yielded naproxen (a well-known anti-inflammatory drug) with a good enantiomeric excess. No reaction product was detected in the absence of cyclodextrin. Cyclodextrins do not act as simple transfer agents.     

Structural studies on isoxazole derivatives: The crystal and molecular structures of Tetra(3-amino-5-methylisoxazole)bis(isothiocyanate)-nickel(II) and Tetra(3-amino-5-methylisoxazole)bromocopper(II) bromide

Summary The structures of the title compounds were both solved from diffractometer data by direct methods and refined by full-matrix least-squares toR=4.63% for 3069 independent reflections for the nickel compound [triclinic,a=10.499(7),b=13.295(8),c=10.182(7) Å, =92.13(8), =103.58(7), =68.79(7)°;Z=2. Space group P1] and toR=7.98% for 772 independent reflections for the copper compound [tetragonal,a=12.939(6),c=14.991(7) Å;Z=4. Space group P4/ncc]. In the first compound two chemically equivalent, crystallographically independent molecules are present, in which each nickel atom attains an octahedral coordination involving four N(ring)-bonded isoxazole molecules and two isothiocyanate groups. In the copper compound, the metal atom shows square-pyramidal fivecoordination with the four symmetry-related organic molecules bondedvia N(ring) in the square plane and one bromide ion (the other is not coordinated) in the apical position.