Continuous production of acetaldehyde by immobilized yeast within situ product trapping

Applied Biochemistry and Biotechnology - Two alternative enzymatic routes to continuous biological acetaldehyde production from ethanol by immobilized yeast were compared: ADH ofCandida utilis and...     

Analysis of variability in laboratory airborne sound insulation determinations

In an investigation of the overall precision of airborne sound insulation determinations in laboratory conditions 10 different samples were measured, according to the general procedure described in ISO 140/III, in an horizontal transmission chamber, with lateral flanking transmission. Measurements were carried out according to a prescribed programme to investigate the repeatability, r, and reproducibility, Re, in the results, within the same laboratory. Two different operators carried out 15 replicates, five per day during three consecutive days. Each operator performed the test under repeatability conditions: that is, using the same instrumentation, without removing the samples and with the environmental conditions kept constant. Between operators, certain parts of the experimental set-up were different: i.e., the measuring samples had been removed and reinstalled and the environmental conditions were slightly different. The statistical parameters, r and Re′, were first obtained for each sample level separately in order to investigate any dependence with level. Successively, in order to get an improvement in precision, an overall factorial variance analysis was carried out for all levels simultaneously. The whole treatment was performed for each third octave frequency band between 100 and 3150 Hz separately, as well as for the weighted apparent reduction index, R′_w.     

Determination de Susceptibilites Paramagnetiques par les Methodes de RMN

Magnetic susceptibilities play a very important part in NMR spectra, but their values are not always known; here, the authors give a method for the measurement of paramagnetic susceptibilities and suggest an explanation about linear dependence of magnetic susceptibility vs. observed shift.     

Hydrogen molecule in the small dodecahedral cage of a clathrate hydrate: quantum five-dimensional calculations of the coupled translation-rotation eigenstates

We report quantum five-dimensional (5D) calculations of the energy levels and wave functions of the hydrogen molecule, para-H2 and ortho-H2, confined inside the small dodecahedral (H2O)20 cage of the sII clathrate hydrate. All three translational and the two rotational degrees of freedom of H2 are included explicitly, as fully coupled, while the cage is treated as rigid. The 5D potential energy surface (PES) of the H2-cage system is pairwise additive, based on the high-quality ab initio 5D (rigid monomer) PES for the H2-H2O complex. The bound state calculations involve no dynamical approximations and provide an accurate picture of the quantum 5D translation-rotation dynamics of H2 inside the cage. The energy levels are assigned with translational (Cartesian) and rotational quantum numbers, based on calculated root-mean-square displacements and probability density plots. The translational modes exhibit negative anharmonicity. It is found that j is a good rotational quantum number, while the threefold degeneracy of the j = 1 level is lifted completely. There is considerable translation-rotation coupling, particularly for excited translational states.     

Experimental and molecular modeling investigation of (E)-N-{2-[(2-hydroxybenzylidene)amino]phenyl}benzenesulfonamide

The Schiff base compound (E)-N-{2-[(2-hydroxybenzylidene)amino]phenyl}benzenesulfonamide has been synthesized and characterized by IR, NMR and Uv-vis spectroscopies, and single-crystal X-ray diffraction technique. In addition, quantum chemical calculations employing density functional theory (DFT) method with the 6–311++G(d,p) basis set were performed to study the molecular, spectroscopic and some electronic structure properties of the title compound, and the results were compared with the experimental findings. There exists a good correlation between experimental and theoretical data. Enol-imine/keto-amine tautomerization mechanism was investigated in the gas phase and in solution phase using the polarizable continuum model (PCM) approximation. The energetic and thermodynamic parameters of the enol-imine?→?keto-amine transfer process show that the single proton exchange is thermodynamically unfavored both in the gas phase and in solution phase. However, the reverse reaction seems to be feasible with a low barrier height and is supported by negative values in enthalpy and free energy changes both in the gas phase and in solution phase. The solvent effect is found to be sizable with increasing polarity of the solvents for the reverse reaction. The predicted nonlinear optical properties of the compound are found to be much greater than those of urea.     

Advances in bonding and properties of inorganic systems from relativistic calculations in Latin America

The inclusion of relativistic effects to understand chemical structures and related properties brings to the scientific community challenging study cases, showing the rich diversity of chemical behavior of the different elements along the periodic table. The results highlighted here represent applications of relativistic methodologies to study the nature of bonding and a prediction of optical and magnetic properties of meaningful chemical entities containing heavy atoms, all made in Latin America. The good agreement between calculated and experimental observables in many molecular and cluster-like systems ratifies that relativistic methods are appropriate to describe these entities realistically. We expect to enhance our knowledge in these methodologies, currently included in doctoral programs in our region.     

Enhanced Performance of Organic/Inorganic Hybrid Nanomaterials bearing Impregnated [PdL2] Complexes as Counter‐Electrode Catalyst for Dye‐Sensitized Solar Cells

N‐coordinate Pd²⁺ complexes [PdL₂] (L: N‐N‐quinoline‐8‐yl‐R‐benzenesulfonamides) ( 6–10 ) and [PdL₂] complexes assembled on multi‐wall carbon nanotubes (MWCNTs) hybrid nanomaterials were fabricated and characterized by various techniques. The [PdL₂] impregnated MWCNTs materials ( 11–15 ) were applied as a counter electrode (CE) catalyst for triiodide to iodide reduction reaction in the dye‐sensitized solar cells (DSSC) and investigated electro‐catalytic activities. The MWCNTs‐supported [PdL₂] CEs ( 11–15 ) are exhibits as Pt‐free CE with good power conversion efficiencies (PCEs), and compared to platinum and bare MWCNTs CEs and the PCE of bare MWCNTs was clearly improved by means of [PdL₂] complexes ( 6–10 ). The DSSCs based on the hybrid counter electrodes (CEs) ( 11–15 ) and bare MWCNTs are indicated a relative efficiency ( ? _rel ) of 64.27%, 54.07%, 53.75%, 51.52% 44.82% and 27.27% concerning a Pt CE control device set at 100%. The report emphasizes that [PdL₂] impregnated MWCNTs type counter electrodes (CEs) ( 11–15 ) are promising as effectively catalyst in working device design, particularly taking into account the eco‐friendly approach of the hybrids.     

C−C Bond Formation of Benzyl Alcohols and Alkynes Using a Catalytic Amount of KOtBu: Unusual Regioselectivity through a Radical Mechanism

We report a C?C bond‐forming reaction between benzyl alcohols and alkynes in the presence of a catalytic amount of KO^tBu to form α‐alkylated ketones in which the C=O group is located on the side derived from the alcohol. The reaction proceeds under thermal conditions (125 °C) and produces no waste, making the reaction highly atom efficient, environmentally benign, and sustainable. Based on our mechanistic investigations, we propose that the reaction proceeds through radical pathways.     

Heterogeneous Electrocatalytic Oxygen Evolution Reaction by a Sol-Gel Electrode with Entrapped Na3[Ru2(μ-CO3)4]: The Effect of NaHCO3

The Na₃[Ru₂(μ-CO₃)₄] complex is acting as a water oxidation catalyst in a homogeneous system. Due to the significance of heterogeneous systems and the effect of bicarbonate on the kinetic, we studied the bicarbonate effect on the heterogeneous electrocatalyst by entrapping the Na₃[Ru₂(μ-CO₃)₄] complex in a sol-gel matrix. We have developed two types of sol-gel electrodes, which differ by the precursor, and are demonstrating their stability over a minimum of 200 electrochemical cycles. The pH increases affected the currents and k_cat for both types of electrodes, and their hydrophobicity, which was obtained from the precursor type, influenced the electrocatalytic process rate. The results indicate that NaHCO₃ has an important role in the catalytic activity of the presented heterogeneous systems; without NaHCO₃, the diffusing species is probably OH⁻, which undergoes diffusion via the Grotthuss mechanism. To the best of our knowledge, this is the first study to present a simple and fast one-step entrapment process for the Na₃[Ru₂(μ-CO₃)₄] complex by the sol-gel method under standard laboratory conditions. The results contribute to optimizing the WSP, ultimately helping expand the usage of hydrogen as a green and more readily available energy source.