A comparative study of trace enrichment of chlorophenols in water by extraction with C6 and C8 alkanes and by C18 reversed-phase adsorption

The efficiency, reproducibility and sensitivity ofn-hexane and iso-octane extraction and of C₁₈ reversed-phase adsorption for accumulation of 4-chloro-, 2,4-dichloro-, 2,4,5- and 2,4,6-trichloro-, 2,3,4,6-tetrachloro- and pentachlorophenol from aqueous solutions were compared. In extraction procedures the acetyl and pentafluorobenzoyl derivatives of chlorophenols were extracted from water. In adsorption procedure chlorophenols adsorbed on a Sep-Pak C₁₈ cartridge were eluted with acetone and after that derivatized analogously.All three procedures were found to be applicable for an efficient trace enrichment of chlorophenols in water, the proper choice being dependent on the required sensitivity of the analysis. Lower detection limits of single compounds at 10 ng·1^–1 levels were achieved by adsorption procedure owing to the more uniform and for most chlorophenols higher adsorption than extraction recoveries as well as owing to the possibility of treating larger volumes of water samples. The extraction procedure could be successfully applied to the concentrations of chlorophenols in water 1g·1^–1.Owing to its higher efficiency and better sensitivity the C₁₈ reversed-phase adsorption procedure was chosen as the more suitable one for the determination of chlorophenol levels in surface, ground and drinking waters. The conversion of chlorophenols accumulated from a water sample parallel to both acetyl and pentafluorobenzoyl derivatives and the analysis of both types of derivatives on two basically different gas Chromatographic columns were recommended for a more reliable identification and quantitation of the compounds analyzed.     

Identification of SARS-CoV-2 Papain-like Protease (PLpro) Inhibitors Using Combined Computational Approach**

In the current pandemic, finding an effective drug to prevent or treat the infection is the highest priority. A rapid and safe approach to counteract COVID-19 is in silico drug repurposing. The SARS-CoV-2 PLpro promotes viral replication and modulates the host immune system, resulting in inhibition of the host antiviral innate immune response, and therefore is an attractive drug target. In this study, we used a combined in silico virtual screening for candidates for SARS-CoV-2 PLpro protease inhibitors. We used the Informational spectrum method applied for Small Molecules for searching the Drugbank database followed by molecular docking. After in silico screening of drug space, we identified 44 drugs as potential SARS-CoV-2 PLpro inhibitors that we propose for further experimental testing.     

A cooperative hyper-heuristic search framework

In this paper, we aim to investigate the role of cooperation between low level heuristics within a hyper-heuristic framework. Since different low level heuristics have different strengths and weaknesses, we believe that cooperation can allow the strengths of one low level heuristic to compensate for the weaknesses of another. We propose an agent-based cooperative hyper-heuristic framework composed of a population of heuristic agents and a cooperative hyper-heuristic agent. The heuristic agents perform a local search through the same solution space starting from the same or different initial solution, and using different low level heuristics. The heuristic agents cooperate synchronously or asynchronously through the cooperative hyper-heuristic agent by exchanging the solutions of the low level heuristics. The cooperative hyper-heuristic agent makes use of a pool of the solutions of the low level heuristics for the overall selection of the low level heuristics and the exchange of solutions. Computational experiments carried out on a set of permutation flow shop benchmark instances illustrated the superior performance of the cooperative hyper-heuristic framework over sequential hyper-heuristics. Also, the comparative study of synchronous and asynchronous cooperative hyper-heuristics showed that asynchronous cooperative hyper-heuristics outperformed the synchronous ones.     

A note on regularity of the pressure in the Navier–Stokes system

In this note we improve the standard regularity of the dynamic part of the pressure in the Navier–Stokes system. Using the theory of elliptic equations with \(L^1\) right-hand side we prove that, in addition to be in \(L^2\), the dynamic pressure belongs to \(W^{1,\alpha }_{loc} \) with \(1<\alpha <\frac{n}{n-1}\), in case of Dirichlet boundary condition. For pressure boundary condition the dynamic pressure is proved to be in \(W^{1,\alpha } \). As a consequence, for the force \(\mathbf{f} \in L^q (\Omega )^n \) and \(q>n /2 \) the pressure turns out to be continuous.     

Reactivity of haloethanes with hydroxyl radicals: Effects of basis set and correlation energy on reaction energetics

Ab initio calculations on fluoroethane reactions with the hydroxyl radical have been carried out at different levels of theory. The convergence of reaction barriers and reaction enthalpies has been systematically investigated with respect to the size and quality of the basis set and the treatment of correlation energy. The G2 and MP2 barrier heights and reaction enthalpies show the best agreement with the experimental data. The split valence basis sets of triple-zeta quality supplemented by diffuse and polarization functions are necessary to reproduce experimental values for barrier heights and reaction enthalpies at the MP2 level of theory. The full counterpoise correction was used to calculate the basis set superposition error for several standard basis sets, including polarization and diffuse functions. The smallest counterpoise corrections are associated with basis sets that contain polarization and diffuse functions, the diffuse functions being the most effective in reducing BSSE. However, in our case, the uncorrected barrier heights are in better agreement with experimental results than the counterpoise-corrected data. Thus, at the MP2 level of theory, which seems to be dictated for larger electronic systems of chemical interest, the optimal approach is to increase the basis set to the maximum size affordable and to use results without counterpoise corrections for the calculation of reaction barriers. A viable alternative is the use of G2 theory because its results for the barrier heights and reaction enthalpies are in excellent agreement with the experimental data. © 1997 John Wiley & Sons, Inc. J Comput Chem 18: 1190–1199     

Steric Control of the Electronic Ground State in Six-Coordinate Copper(II) Complexes

Replacing the 3- and 3′′-protons of the ligand 2,6-di(pyrazol-1-yl)pyridine L by mesityl groups changes the electronic ground state of [Cu(L)₂]²⁺ complexes from {d}¹ to {d}¹. This is the best example so far for a “homoleptic” Jahn–Teller-compressed six-coordinate Cu^II complex.     

RHF conformational analysis of the auxin phytohormones n-ethyl–indole-3-acetic acid (n=4, 5, 6)

RHF/6-31G* investigations of 4-, 5-, and 6-ethyl(Et)–indole-3-acetic acid (IAA) yielded 11 symmetry-unique local minima with syn-periplanar orientation of the  COOH group for each of these compounds. The global minima are of C₁ symmetry in all cases. Comparison with earlier results shows that ethylation or chlorination in position 5 or 6 introduces only minor changes on the orientation of the acetic acid side group, with no effect on the reaction paths related to this group. For 4-Et–IAA, the deviations from unsubstituted IAA are larger but preserve the pattern of reaction paths that is present in unsubstituted IAA, which is in contrast to 4-Cl–IAA, where local minima and reaction paths are completely different. © 1998 John Wiley & Sons, Inc. Int J Quant Chem 70: 1169–1175, 1998     

Measurement of flow visualized on surface of bubble blown in air

Bubbles blown in surfactant (frother) solution reveal surface flows attributed to gravity drainage and opposing Marangoni Effect. A technique is introduced to visualize the flows and estimate trajectory velocity. The flow pattern and velocity depend on frother type (pentanol vs. a polyglycol) and concentration but no correlation with surface tension was found. The relevance of the observations to the action of frother in flotation is briefly discussed.     

The oxyfunctionalization of 4‐methylcoumarins using dimethyldioxirane

The kinetic study of the efficient regioselective oxidation of the C? C double bond of 4‐methylcoumarins with isolated dimethyldioxirane was investigated using UV–vis spectroscopy methods. In the excess of dimethyldioxirane, the pyrone ring of a coumarin skeleton is selectively epoxidated and hydroxylated in neutral media, in high yields. Kinetic analyses demonstrate two independent reaction pathways, epoxidation and hydroxylation, respectively, which was also confirmed using kinetic isotope effect methods. Both reaction products were isolated, and their structures were determined by NMR and mass spectra. The position of methyl groups attached at the aromatic part of coumarin molecule shows significant influence on kinetic rate constants and activation parameters. © 2009 Wiley Periodicals, Inc. Int J Chem Kinet 41: 414–420, 2009