Ab initio and DFT Study on 2H-Isoxazol-5-one: Consequences of Strong Intermolecular Hydrogen-Bond Formation in Supramolecular Structures

Ab initio and density-functional-theory (DFT) calculations on 2H-isoxazol-5-one (A), its linear dimer (LD), cyclic dimer (CD), and cyclic trimer (CT), have been performed with several basis sets in the gas phase, including electron correlation by second-order Møller-Plesset perturbation theory. The calculated complexation energy for the intermolecular H-bonded trimer as well as the corresponding geometric changes are in good agreement with the notion of resonance-assisted intermolecular H-bond formation. Bond distances and angles of the optimized geometry of CT are in accordance with the X-ray-diffraction data found on a trimeric supramolecular complex of parent compound 4-(2-methoxybenzyl)-3-phenyl-4H-isoxazol-5-one. Ab initio and DFT geometry optimizations are also reproducing exactly the large asymmetry in bond angles around the CO group that is systematically present in all literature available X-ray data for analogous heterocyclic penta-atomic compounds.     

Ozonolysis of a Series of Methylated Alkenes: Reaction Rate Coefficients and Gas‐Phase Products

The gas‐phase ozonolysis of three methylated alkenes, i.e., trans‐2,2‐dimethyl‐3‐hexene (22dM3H), trans‐2,5‐dimethyl‐3‐hexene (25dM3H), and 4‐methyl‐1‐pentene (4M1P), has been investigated in the presence of sufficient hydroxyl radical scavenger in a laminar flow reactor at ambient temperature (296 ± 2 K) and P = 1 atm of dry air (RH ≤ 5%). Ozone levels in the reactor were monitored by an automatic analyzer. Alkene and gas‐phase product concentrations were determined via online sampling either on three‐bed adsorbent cartridges followed by thermodesorption and GC/FID‐MS analysis or on 2,4‐dinitrophenylhydrazine (DNPH) cartridges for subsequent HPLC/UV analysis. Reaction rate coefficients of (3.38 ± 0.12) × 10^?17 for 22dM3H and (2.71 ± 0.26) × 10^?17 for 25dM3H, both in cm³ molecule^?1 s^?1 units, have been obtained under pseudo–first‐order conditions. Primary carbonyl products have been identified for the three investigated alkenes, and branching ratios are reported. In the case of 4M1P ozonolysis, the yield of a Criegee intermediate was indirectly determined. Kinetics and product study results are compared to those of literature when available. This work represents the first investigation of reaction products in the ozonolysis of 22dM3H, 25dM3H, and 4M1P in a flow reactor.     

Prenylated Flavonoids and C-15 Isoprenoid Analogues with Antibacterial Properties from the Whole Plant of Imperata cylindrica (L.) Raeusch (Gramineae)

The local botanical Imperata cylindrica in Cameroon was investigated for its antibacterial potency. The methanol extract afforded a total of seven compounds, including five hitherto unreported compounds comprising three flavonoids (1–3) and two C-15 isoprenoid analogues (4 and 5) together with known derivatives (6 and 7). The novelty of the flavonoids was related to the presence of both methyl and prenyl groups. The potential origin of the methyl in the flavonoids is discussed, as well as the chemophenetic significance of our findings. Isolation was performed over repeated silica gel and Sephadex LH-20 column chromatography and the structures were elucidated by (NMR and MS). The crude methanol extract and isolated compounds showed considerable antibacterial potency against a panel of multi-drug resistant (MDR) bacterial strains. The best MIC values were obtained with compound (2) against S. aureus ATCC 25923 (32 µg/mL) and MRSA1 (16 µg/mL).     

Precision study on capillary electrophoresis methods for metacycline

A CE method for metacycline (MTC) determination was investigated in an inter-laboratory experiment. Many problems were encountered in this study, most of which were related to the transfer of the method to different CE equipment. The reported problems could be classified into different categories: problems related to the precision, to the parameters in the protocol, and to the MTC peak shape. As the peak shape problem was partially responsible for the poor precision, a new CE method was developed in order to obtain a good MTC peak shape on all equipment. The precision of this new method for MTC determination was examined in an intermediate precision study, where the influence of the factors "time" and "equipment" was investigated. Although the new method could be transferred to different instruments, the precision remained poor mainly due to the contributions of the between-replicate and the between-injection variances.     

Topological phase diagram of a Kitaev ladder

We investigate the topological properties of a Kitaev ladder, i.e., a system made of two Kitaev chains coupled together by transversal hopping and pairing term, t₁ and Δ₁, respectively. Using the Chern number invariant, we present the topological phase diagram of the system. It is shown that beyond a non-topological phase, the system exhibits a topological phase either with four or two Majorana (zero energy) modes. In particular, we find that for some critical values of the transversal hopping t₁, and at a given transversal paring Δ₁, the topological phase survives also when the Kitaev criterion for the single chain (Δ > 0,   |μ| < 2t) is violated. Using a tight-binding analysis for a finite-size system we numerically check the bulk-edge correspondence.     

Kinetic effects of tartaric acid on the growth of chiral J-aggregates of tetrakis(4-sulfonatophenyl)porphyrin

The kinetics of growth for chiral J-aggregates of H(4)TPPS(4) porphyrin have been investigated under different experimental conditions in the presence of tartaric acid. The observed rate constants and the anisotropy factor g show a defined dependence on the enantiomer used as a chiral templating agent.     

Radon levels assessment in some Northern Romanian salt mines

Due to their low radioactivity background, underground salt mines spaces offer a unique possibility for speleotherapy use. The knowledge of radon concentration levels in such underground environments is essential for therapeutic purposes of different respiratory and rheumatic diseases. In order to develop speleotherapy in Romania, this paper presents the results of an indoor radon concentration levels survey in some salt mines in Romania. The survey was carried out using radon monitor Pylon AB-5 system methodology validated by a CIS-P5M system. In order to investigate whether differences in depth and microclimate parameters translate into significant differences in salt mine indoor radon concentrations, have been chosen three salts mine test sites placed in the Northern part of Romania (Turda, Cacica and Ocna Dej) in stable areas of the mining field at 32?C120?m depth. Environmental microclimate conditions (mean values of air temperature 10?C14.5?°C, air humidity 65?C80%, air velocity 0.2?m/s saline aerosols and low microbial factors) have anti-bacterial, anti-microbial, and anti-inflammatory properties and recognized therapeutically effects on human body??s health. Air temperature is one of the most important factors which need to be considered when carrying out a survey of indoor radon concentrations in salt mines because temperature largely determines close spaces ventilation rates, and ventilation habits are known to have significant effects on indoor radon concentrations. The analyzed environmental conditions and recorded low levels of indoor mean radon concentration (6.9?±?0.39 and 96.5?±?4.76?Bq/m³) demonstrated the best suitability of the investigated three salt mines in Romania for speleotherapeutic applications.     

Geometrical and fluidic tuning of periodically modulated thin metal films

We numerically demonstrate near-zero transmission of light through two-dimensional arrays of isolated gold rings. The analysis of the device as an optofluidic sensor is presented to demonstrate the tuning of the device in relation to variations of volume and refractive index of an isotropic fluid positioned over the structure. We also evaluate the performance of the device with respect to geometrical parameters of the rings.