HF, MP2 and DFT calculations and spectroscopic study of the vibrational and conformational properties of N-diethylendiamine

The conformational stability and vibrational modes of the N-diethylendiamine organic cation (N-DD(2+)) were studied by experimental (Raman) spectroscopy combined with theoretical calculations. Various ab initio theories were used: Hartree-Fock (HF) theory, M?ller-Plesset second-order perturbation (MP2) theory and density functional theory (DFT). Three stable conformers of N-DD(2+), trans-trans, gauche-gauche and gauche-trans were calculated. A comparison between the computed structural parameters of the conformers at both levels of theory and the X-ray data was made. It is demonstrated that the N-DD(2+) cation adopts more probably the gauche-gauche conformation at room temperature. In order to make a more detailed interpretation of the low temperature phase transition of N-DDHP, the Raman spectra of N-DDHP were recorded at room and low temperature in the 200-3400 cm(-1) region. The vibrational frequencies of the different conformers of N-DD(2+) were also calculated using the DFT/B3LYP (6-31G(d)) level of theory. By comparison between the experimental and theoretical results, the conformational dynamic of the N-DD(2+) organic cation was confirmed. It is shown that the N-DD(2+) cation configuration changes from gauche-gauche conformer to gauche-trans conformer when decreasing the temperature.     

Growth and optical characterisation of multilayers of InGaN quantum dots

We report on the growth (using metal-organic vapour phase epitaxy) and optical characterisation of single and multiple layers of InGaN quantum dots (QDs), which were formed by annealing InGaN epilayers at the growth temperature in nitrogen. The size and density of the nanostructures have been found to be fairly similar for uncapped single and three layer QD samples if the GaN barriers between the dot layers are grown at the same temperature as the InGaN epilayer. The distribution of nanostructure heights of the final QD layer of three is wider and is centred around a larger size if the GaN barriers are grown at two temperatures (first a thin layer at the dot growth temperature, then a thicker layer at a higher temperature). Micro-photoluminescence studies at 4.2 K of capped samples have confirmed the QD nature of the capped nanostructures by the observation of sharp emission peaks with full width at half maximum limited by the resolution of the spectrometer. We have also observed much more QD emission per unit area in a sample with three QD layers, than in a sample with a single QD layer, as expected.     

Inhibition of Fungi and Gram-Negative Bacteria by Bacteriocin BacTN635 Produced by Lactobacillus plantarum sp. TN635

The aim of this study was to evaluate 54 lactic acid bacteria (LAB) strains isolated from meat, fermented vegetables and dairy products for their capacity to produce antimicrobial activities against several bacteria and fungi. The strain designed TN635 has been selected for advanced studies. The supernatant culture of this strain inhibits the growth of all tested pathogenic including the four Gram-negative bacteria (Salmonella enterica ATCC43972, Pseudomonas aeruginosa ATCC 49189, Hafnia sp. and Serratia sp.) and the pathogenic fungus Candida tropicalis R2 CIP203. Based on the nucleotide sequence of the 16S rRNA gene of the strain TN635 (1,540 pb accession no FN252881) and the phylogenetic analysis, we propose the assignment of our new isolate bacterium as Lactobacillus plantarum sp. TN635 strain. Its antimicrobial compound was determined as a proteinaceous substance, stable to heat and to treatment with surfactants and organic solvents. Highest antimicrobial activity was found between pH 3 and 11 with an optimum at pH?=?7. The BacTN635 was purified to homogeneity by a four-step protocol involving ammonium sulfate precipitation, centrifugal microconcentrators with a 10-kDa membrane cutoff, gel filtration Sephadex G-25, and C18 reverse-phase HPLC. SDS-PAGE analysis of the purified BacTN635, revealed a single band with an estimated molecular mass of approximately 4 kDa. The maximum bacteriocin production (5,000 AU/ml) was recorded after a 16-h incubation in Man, Rogosa, and Sharpe (MRS) medium at 30?°C. The mode of action of the partial purified BacTN635 was identified as bactericidal against Listeria ivanovii BUG 496 and as fungistatic against C. tropicalis R2 CIP203.     

On a Special Generalized Mixture Class of Probabilistic Models

In this paper, we develop a new mathematical strategy to create flexible lifetime distributions. This strategy is based on a special general-ized mixture derived to the one involved in the so-called weighted exponential distribution. Thus, we introduce a new class of lifetime distributions called "special generalized mixture" class and discussed its qualities. In particular, a short list of new lifetime distributions is presented in details, with a focus on the one based on the Lomax distribution. Different mathematical proper-ties are described, including distributional results, diverse moments measures, incomplete moments, characteristic function and bivariate extensions. Then, the applicability of the new class is investigated through the model parameters based on the Lomax distribution and the analysis of a practical data set.