Synthesis,Characterization and Biological Evaluation of New 3,5-Disubstituted-Pyrazoline Derivatives as Potential Anti-Mycobacterium tuberculosis H37Ra Compounds

A total of fourteen pyrazoline derivatives were synthesized through cyclo-condensation reactions by chalcone derivatives with different types of semicarbazide. These compounds were characterized by IR, 1D-NMR (¹H, ¹³C and Distortionless Enhancement by Polarization Transfer - DEPT-135) and 2D-NMR (COSY, HSQC and HMBC) as well as mass spectroscopy analysis (HRMS). The synthesized compounds were tested for their antituberculosis activity against Mycobacterium tuberculosis H37Ra in vitro. Based on this activity, compound 4a showed the most potent inhibitory activity, with a minimum inhibitory concentration (MIC) value of 17 μM. In addition, six other synthesized compounds, 5a and 5c–5g, exhibited moderate activity, with MIC ranges between 60 μM to 140 μM. Compound 4a showed good bactericidal activity with a minimum bactericidal concentration (MBC) value of 34 μM against Mycobacterium tuberculosis H37Ra. Molecular docking studies for compound 4a on alpha-sterol demethylase was done to understand and explore ligand–receptor interactions, and to hypothesize potential refinements for the compound.     

Band‐Gap Manipulations of Monolayer Graphene by Phenyl Radical Adsorptions: A Density Functional Theory Study

Phenyl radical (Ph^.) adsorption on monolayer graphene sheets is used to investigate the band‐gap manipulation of graphene through density functional theory. Adsorption of a single Ph^. on graphene breaks the aromatic π‐bond and generates an unpaired electron, which is delocalized to the ortho or para position. Adsorption of a second radical at the ortho or para position saturates the radical by electron pairing and results in semiconducting graphene. Adsorption of a second radical at the ortho position (ortho–ortho pairing) is found to be more favorable than adsorption at the para position (ortho–para pairing), and the ortho–ortho pairing has stronger effects on band‐gap opening compared with ortho–para pairing. Adsorption of even numbers of Ph^. on graphene by ortho–ortho and ortho–para pairings, in general, increases the band gap. Our study shows promise of band‐gap manipulation in monolayer graphene by Ph^. adsorption, leading to potential wider applications of graphene.     

ZIF-Induced d-Band Modification in a Bimetallic Nanocatalyst: Achieving Over 44 % Efficiency in the Ambient Nitrogen Reduction Reaction

The electrochemical nitrogen reduction reaction (NRR) offers a sustainable solution towards ammonia production but suffers poor reaction performance owing to preferential catalyst–H formation and the consequential hydrogen evolution reaction (HER). Now, the Pt/Au electrocatalyst d-band structure is electronically modified using zeolitic imidazole framework (ZIF) to achieve a Faradaic efficiency (FE) of >44 % with high ammonia yield rate of >161 μg mg_cat⁻¹ h⁻¹ under ambient conditions. The strategy lowers electrocatalyst d-band position to weaken H adsorption and concurrently creates electron-deficient sites to kinetically drive NRR by promoting catalyst–N₂ interaction. The ZIF coating on the electrocatalyst doubles as a hydrophobic layer to suppress HER, further improving FE by >44-fold compared to without ZIF (ca. 1 %). The Pt/Au-N_ZIF interaction is key to enable strong N₂ adsorption over H atom.     

Characterisation of core-shell latexes by flow field-flow fractionation with multi-angle light scattering detection

Flat channel asymmetrical flow field-flow fractionation with multi-angle light scattering (MALS) detection was used to study the swelling behaviour of core-shell particles with either carboxylated or hydroxylated shells as a function of pH and ionic strength. The equilibration time of the most heavily carboxylated core-shells appeared to be of the order of several hours. At low ionic strength (5 mM), the carboxylated core-shells showed a definite swelling response to a change in pH in the range from 5 to 10, ranging from a hydrodynamic radius increase of 24 to 118%, depending on the degree of carboxylation. A much milder response was found for the change of the root mean square (r.m.s.) radius as measured with MALS, indicating that the scattering plane is moving inwards during the swelling process due to a decreasing density of the shell. The hydroxylated core-shells appeared to be inert to a change in pH. Also the response of two expanded (pH 10) carboxylated core-shells on increasing ionic strength was studied. Comparison of the results of these ionic strength experiments with theoretical predictions based on Donnan equilibrium led us to the conclusion that a significant amount of counter-ion condensation may take place in the shells.     

Tetramethylcyclobutadiene radical cation

The tetramethylcyclobutadiene radical cation has been generated photochemically in solutions of aluminum halide σ complexes of tetramethylcyclobutadiene. It decays thermally to a “dimeric” radical cation.     

Multivariate Polynomial Minimization and Its Application in Signal Processing

We make a conjecture that the number of isolated local minimum points of a 2n-degree or (2n+1)-degree r-variable polynomial is not greater than n ^r when n 2. We show that this conjecture is the minimal estimate, and is true in several cases. In particular, we show that a cubic polynomial of r variables may have at most one local minimum point though it may have 2^r critical points. We then study the global minimization problem of an even-degree multivariate polynomial whose leading order coefficient tensor is positive definite. We call such a multivariate polynomial a normal multivariate polynomial. By giving a one-variable polynomial majored below a normal multivariate polynomial, we show the existence of a global minimum of a normal multivariate polynomial, and give an upper bound of the norm of the global minimum and a lower bound of the global minimization value. We show that the quartic multivariate polynomial arising from broad-band antenna array signal processing, is a normal polynomial, and give a computable upper bound of the norm of the global minimum and a computable lower bound of the global minimization value of this normal quartic multivariate polynomial. We give some sufficient and necessary conditions for an even order tensor to be positive definite. Several challenging questions remain open.     

Quantum interferometric optical lithography: exploiting entanglement to beat the diffraction limit

Classical optical lithography is diffraction limited to writing features of a size lambda/2 or greater, where lambda is the optical wavelength. Using nonclassical photon-number states, entangled N at a time, we show that it is possible to write features of minimum size lambda/(2N) in an N-photon absorbing substrate. This result allows one to write a factor of N2 more elements on a semiconductor chip. A factor of N = 2 can be achieved easily with entangled photon pairs generated from optical parametric down-conversion. It is shown how to write arbitrary 2D patterns by using this method.     

Investigation of excited states of11B and7Li by means of thermal neutron capture on10B nuclei

Theγ-radiation from the¹⁰B(n,γ) reaction is studied using an unpolarized target. More accurate values for energies of transitions in¹¹B could be determined. No new levels have been found. TheQ value of this reaction: 11,454.1 (2)keV, is in agreement with earlier experiments. Also a new value for the cross section could be derived: 0.29 (4) barn, which is a factor 5 more accurate than earlier experiments. The¹⁰B(n, α)⁷ Li reaction, leading to the 478 keV state in⁷Li, is studied by means of polarized¹⁰B nuclei and polarized neutrons. The resulting anisotropy in the directional distribution of the⁷Li particles manifests itself in the Doppler broadening of the 478 keV line. Analysis of the line shape directly yields the conclusion, that the reaction proceeds for more than 96% through theJ=7/2 channel of¹¹B in case of destructive channel interference of theJ=5/2 channel. Constructive channel interference is only possible if the reaction proceeds for more than 99.5% through theJ=7/2 channel. It appeared that the outcomingα and⁷Li particles are emitted predominantly in directions perpendicular to the nuclear orientation axis.     

Growth rate determination of heterogeneous microbial population in swine manure

The effect of manure concentration on the growth of the heterogeneous microbial population under batch condition was studied. Four manure concentrations were used in the study. The dehydrogenase activity was used as a measure of the active biomass in the manure. The chemical oxygen demand test was used to measure the change in organic material caused by biological activities. The growth curve of the heterogeneous microbial population in swine manure was essentially similar to that of a pure culture grown batchwise in that it had the four principle phases: lag, exponential growth, stationary, and death. The exponential growth phase followed a diauxic growth pattern. High concentration of manure had an inhibitory effect on the microbial growth. Manure diluted less than 1:3 (manure:water) depressed the specific growth rate of the microbial population.