Antioxidant activity and chemical composition of three Tunisian Cistus: Cistus monspeliensisCistus villosus and Cistus libanotis☆

The chemical composition of three rockrose Cistus species, Cistus monspeliensis, Cistus libanotis and Cistus villosus, collected in Tunisia, was studied by HPTLC, focusing on the terpenes and phenols constituents. Diterpenes of Cistus are important as the main constituents of the leaf sticky aromatic resin, known as labdanum, which are highly appreciated in perfumery. Polyphenols in the methanolic extracts of each species were identified, quantified as total and as flavonoids and tannins, and tested for antioxidant activity. Diterpenes were evident in C. libanotis and C. monspeliensis, whereas they were practically absent in C. villosus; C. libanotis had higher phenolic amount, whereas antioxidant activities were important, but different according to the following tests: DPPH radical scavenging, conversion of the Fe^3+/ferricyanide complex and inhibition of β-carotene bleaching. The reported data confirm the validity of utilisation of Cistus sp. in marketed herbal products, as well as the relevant presence of diterpenes in species actually not used for labdanum production.     

ESR and calculations on electronic structure of phenalenyl and phenalenyl derivative radicals

Calculations on electronic structure of the perinaphthenyl radical and phenalenyl derivative radicals responsible for the composition of the ESR spectrum of marine diesel under heating were performed to obtain support for the experimental ESR results. The parameters calculated were the hyperfine coupling constants (A), which were then used for comparison with the experimental data. The energy‐minimized structures were obtained using the density functional theory method. In all cases, the symmetry system was taken into account in theoretical calculations. The differences between experimental and theoretical values were below 7% for nearest hydrogens in molecules, named hyperfine coupling constant A (first neighbors) and 18% for farthest hydrogens atoms named hyperfine coupling constants A′ (second neighbors), for all structures analyzed. Copyright © 2014 John Wiley & Sons, Ltd.     

Chemical composition and insecticidal activity of the essential oil from Helichrysum faradifani endemic to Madagascar

Helichrysum faradifani (Asteraceae) is a perennial shrub growing in rocky and sandy places of Madagascar. The plant is used in the Malagasy traditional medicine as a wound-healing agent, disinfectant and for the treatment of syphilis, diarrhea, cough and headache. In the present work, we analysed the chemical composition of the essential oil distilled from the aerial parts of H. faradifani by GC-MS and evaluated its insecticidal activity against 2nd, 3rd and 4th instar larvae of the lymphatic filariasis vector Culex quinquefasciatus by acute toxicity assays. The most sensitive were 2nd instar (LC₅₀ = 85.7 μL L^?1) larvae. For the 3rd and 4th instar larvae, the estimated LC₅₀ were 156.8 and 134.1 μL L^?1, respectively. Monoterpene hydrocarbons (51.6%) were the major fraction of the essential oil, with the bicyclic α-fenchene (35.6%) as the predominant component. Sesquiterpene hydrocarbons (34.0%) were the second major group characterising the oil, with γ-curcumene (17.7%) as the most abundant component.     

Evolving factor analysis-based method for correcting monitoring delay in different batch runs for use with PLS: On-line monitoring of a transesterification reaction by ATR-FTIR

In this work, the base-catalyzed transesterification of soybean oil with ethanol was monitored on-line using mid-infrared spectroscopy (MIRS) and the yield of fatty acid ethyl esters (biodiesel) was obtained by (1)H NMR spectroscopy. The MIRS monitoring carried out for 12min, was performed using a cylindrical internal reflectance cell of PbSe in the range of 3707-814cm(-1) with eight co-added scans. Two different data treatment strategies were used: in the first, the models were built using the raw data and in the other, evolving factor analysis (EFA) was used to overcome the sensor time delay due to the on-line analysis, producing significantly better results. In addition, models based on partial least squares (PLS) using three batches for calibration and another for validation were compared with models with just one batch for calibration and three for validation. The models were compared between each other using root mean square error of prediction (RMSEP) and root mean square prediction difference (RMSPD), obtaining relative errors under 3%.     

Counterion binding in the aqueous solutions of bile acid salts, as studied by computer simulation methods

We investigate the structural and dynamical properties of counterion binding in sodium cholate and sodium deoxycholate micelles at three different concentration, namely, 30, 90, and 300 mM, by means of molecular dynamics simulations at the atomistic level. The obtained results can resolve a long-standing, apparent contradiction between different experiments that reported discordant values for the degree of counterion binding. Namely, our results suggest that certain experimental techniques, such as freezing point depression, are only sensitive to the contact counterions, and hence, the degree of contact binding of the counterions is measured. On the other hand, in experiments employing, e.g., electrode potential or nuclear magnetic resonance measurements, the solvent-separated counterions also contribute to the signal detected, and hence, the counterions that are measured as bound ones do include the solvent-separated counterions as well.     

Mean‐Field Evolution of Fermionic Mixed States

In this paper we study the dynamics of fermionic mixed states in the mean‐field regime. We consider initial states that are close to quasi‐free states and prove that, under suitable assumptions on the initial data and on the many‐body interaction, the quantum evolution of such initial data is well approximated by a suitable quasi‐free state. In particular, we prove that the evolution of the reduced one‐particle density matrix converges, as the number of particles goes to infinity, to the solution of the time‐dependent Hartree‐Fock equation. Our result holds for all times and gives effective estimates on the rate of convergence of the many‐body dynamics towards the Hartree‐Fock evolution.© 2015 Wiley Periodicals, Inc.     

Growth-related properties and postgrowth phenomena in organic molecular thin films

The problem of monitoring the structural and morphological evolutions of thin films of organic molecular materials during their growth by organic molecular beam epitaxy and in the postgrowth stage is addressed here by a combination of in situ optical reflectance anisotropy measurements, ex situ optical and morphological investigations, and theoretical simulation of the material optical response. For alpha-quaterthiophene, a representative material in the class of organic molecular semiconductors, the results show that molecules crystallize in the first stage of growth in metastable structures, even when deposition is carried out at room temperature. In the postdeposition stage, the film structure evolves within a few days to the known equilibrium structure of the low temperature polymorph. When deposition is carried out at low substrate temperatures, an evolution of the film morphology is also demonstrated.