Miracle-dz/UniFAR-FTUs huggingface dataset:
Structure and properties of polyaniline/montmorillonite nanocomposites prepared under various conditions

Abstract Three different methods have been used for the preparation of polyaniline/montmorillonite nanocomposites: (i) two-step process: first intercalation of anilinium into Ca–montmorillonite structure followed with oxidisation; (ii) two-step process: first oxidisation with subsequent addition of Ca–montmorillonite aqueous suspension; (iii) one-step process: oxidisation and polymerisation in the presence of Ca–montmorillonite aqueous suspension. Structure and properties of samples have been investigated using combination of X-ray powder diffraction, Fourier transform infrared and Raman spectroscopy, elemental analysis and conductivity measurements in order to find the relationship between technology, structure and electrical properties. Results confirmed the crucial effect of the preparative procedure on polyaniline/montmorillonite composites.
Anodic stripping voltammetric determination of mercury(II) in water using a 4-tert-butyl-1-(ethoxycarbonylmethoxy)thiacalix[4]arene modified glassy carbon electrode.

A glassy carbon electrode coated the film of 4-tert-butyl-1-(ethoxycarbonylmethoxy)thiacalix[4]arene is designed for the determination of trace amounts of Hg 2+ . Compared with bare glassy carbon electrode, the modified electrode can improve the measuring sensitivity of Hg 2+ . Under the optimum experimental condition, the modified electrode in 0.1 mol L -1 H 2 SO 4 + 0.01 mol L -1 KCl solution shows a linear voltammetric response in the range of 8.0 x 10 -9 ∼ 3.0 × 10 -6 mol L -1 with detection limit 5.0 x 10 -9 mol L -1 for Hg 2+ . The high sensitivity, selectivity, and stability of modified electrode also prove its practical application for a simple, rapid and economical determination of Hg 2+ in water samples.
GROWTH AND COMPOSITION OF SALAD GREENS AS AFFECTED BY ORGANIC COMPARED TO NITRATE FERTILIZER AND BY ENVIRONMENT IN HIGH TUNNELS*

Form of fertilizer affects composition of salad greens. This response may vary with growth rate or environment during growth. The interaction of environment and form of fertilizer was examined for salad greens grown as successive plantings in unheated high tunnels. Eight species, including eleven plantings of lettuce and spinach, were grown with either a nitrate-based complete soluble fertilizer in perlite or with an organic fertilizer, namely leaf compost: perlite 1 : 1 v/v amended with cottonseed meal. For each species, relative growth rate and specific leaf area varied with time of year. Fertilizer had little effect on growth rate, but specific leaf area was generally greater for plants with organic fertilizer. For many species, leaf concentrations of nitrogen (N), phosphorus (P), potassium (K), and calcium (Ca) were raised by 10 to 20% with organic, compared to nitrate-based, fertilizer. How-ever, some species responded differently. For instance, organic fertilizer lowered Ca in spinach and nitrate and K in kale. The nutrient concentrations varied with time of year, but each nutrient had a different pattern. The seasonal variation was similar in magnitude to that due to fertilizer. Interaction of effects of season and fertilizer were significant only for N and P in lettuce. Salad greens grown in high tunnels had low concentrations of nitrate, and nitrate varied less with fertilizer or season than did total or reduced N. *Approved by the director of the Connecticut Agricultural Experiment Station.
Synthesis of the Metal-Containing Dinitrile Ligand trans-[Ru(CNtBu)2{(PPh2)2CCN}2] as a Precursor of Polymetallic Species†

The complex trans-[Ru(CNtBu)2{(PPh2)2CCN}2] (2) has been prepared by reaction of trans-[Ru(CNtBu)2{(PPh2)2CH}2] with (CN)2. 2 behaves as a dinitrile metalloligand, allowing the synthesis of the new.
Rapid Synthesis of Pt or Pd/Carbon Nanocomposites Using Microwave Irradiation

Pt or Pd/Vulcan carbon nanocomposites containing metal nanoclusters highly dispersed on the carbon support are formed from precursor/Vulcan carbon composite materials in <1 min of total microwave irradiation. Metal halide salts or organometallic complexes can serve as metal precursors. A palladium−allyl complex affords nanoclusters of interstitial Pd−carbide compositions. Metal nanoclusters are formed with small average sizes and rather narrow particle size distributions, even at metal loadings as high as 20 wt %. The high surface area and electrical conductivity of Vulcan carbon powder is probably responsible for its rapid rate of heating by microwave irradiation. A quick and convenient method for preparing metal/carbon nanocomposites using readily available metal compounds is reported.
Pharmaceutical Cocrystal and Salts of Norfloxacin

The aim of this study was to investigate the structural and pharmaceutical properties of norfloxacin (a poorly soluble antibacterial drug), its cocrystal, and salts. Norfloxacin in the anhydrous form (form A, 1) was crystallized. It was cocrystallized with isonicotinamide (2), and organic salts were prepared with succinic acid, malonic acid, and maleic acid (3−5, respectively). These phases were characterized by differential scanning calorimetry (DSC), infrared (IR) and Raman spectroscopy, and powder X-ray diffraction (PXRD). Single-crystal X-ray diffraction data were obtained, and crystal structures were solved. The apparent solubility of these phases was determined. Robust O−H···O, O−H···O-, O−H···N, N−H···O, N+−H···O-, and N−H···N interactions were present in all these structures. Quinolone moieties in these structures stack with π···π interactions and form channels to include CHCl3 or H2O. Herein we report a new cocrystal and salts of norfloxacin with improved aqueous solubility.
Intersubband Transitions in InAs/AlSb Quantum Wells

We have studied intersubband transitions in InAs/AlSb quantum wells experimentally and theoretically. Experimentally, we performed polarization-resolved infrared absorption spectroscopy to measure intersubband absorption peak frequencies and linewidths as functions of temperature (from 4 K to room temperature) and quantum well width (from a few nm to 10 nm). To understand experimental results, we performed a self-consistent 8-band k⋅p band-structure calculation including spatial charge separation. Based on the calculated band structure, we developed a set of density matrix equations to compute TE and TM optical transitions self-consistently, including both interband and intersubband channels. This density matrix formalism is also ideal for the inclusion of various many-body effects, which are known to be important for intersubband transitions. Detailed comparison between experimental data and theoretical simulations is presented.
Structural Analysis of Synthetic Melanins from 5,6‐Dihydroxyindole by Matrix‐assisted Laser Desorption/Ionization Mass Spectrometry

Despite extensive investigation, the structure of melanins, the major determinants of skin colour differences in man and other mammals, is still poorly defined, mainly because of the unfavourable properties of the materials. In this study, analysis of model pigments prepared by enzymically- or chemically-induced oxidative polymerization of 5,6-dihydroxyindole (DHI), the ultimate biosynthetic precursor, was investigated by means of matrix-assisted laser desorption/ionization mass spectrometry. All DHI melanins exhibited quite distinct pattern of ionic species of low m/z ranging from 500 to 1500, none of which corresponded to intact DHI oligomers. Analysis of the molecular weights and mass differences between the oligomer species provided evidence for a significant breakdown of the pigment backbone by peroxidative fission of the indole units with concomitant decarboxylation and oxygenation reactions. These processes, which take place to a different extent depending on the preparation conditions, are possibly initiated by hydrogen peroxide, either added as the oxidant or slowly generated in the reaction medium. In support of this, melanin samples prepared by tyrosinase oxidation in the presence of catalase comprised, as major components, intact DHI oligomers up to hexamers. Overall, these results offer a new picture of the structure of DHI melanins which may significantly contribute to the understanding of the high degree of molecular heterogeneity of the natural pigments.
Complex polymer topologies built from tailored multifunctional cyclic polymers

Complex polymer structures, including a spiro tricyclic and first generation dendritic structures, were constructed from cyclic polymer building blocks. We described a new method to produce monocyclic polymers with hydroxyl groups equally spaced along the polymer backbone. A key synthetic feature was carrying out the CuAAC reaction of telechelic polymer chains in the presence of a bromine group through modulating the Cu(I) activity toward the “click” reaction over radical formation. This allowed the precise control over the location of the OH groups. Azidation of the bromine groups and cyclization using a modified feed approach resulted in multifunctional monocyclics in high amounts and high purity of greater than 99% after fractionation. Conversion of the OH groups to either azide or alkyne functionality produced the central core macromolecule from which the more complex topologies were built. All four complex topologies, including a spiro tricyclic, and dendritic structures consisting of a G1 pentacycli.
Magnesium and iron nanoparticles production using microorganisms and various salts

Response of five fungi and two bacteria to different salts of magnesium and iron for production of nanoparticles was studied. Pochonia chlamydosporium, and Aspergillus fumigatus were exposed to three salts of magnesium while Curvularia lunata, Chaetomium globosum, A. fumigatus, A. wentii and the bacteria Alcaligenes faecalis and Bacillus coagulans were exposed to two salts of iron for nanoparticle production. The results revealed that P. chlamydosporium induces development of extracellular nanoparticles in MgCl2 solution while A. fumigatus produces also intracellular nanoparticles when exposed to MgSO4 solution. C. globosum was found as the most effective in producing nanoparticles when exposed to Fe2O3 solution. The FTIR analysis of the nanoparticles obtained from Fe2O3 solution showed the peaks similar to iron (Fe). In general, the species of the tested microbes were selective to different chemicals in their response for synthesis of nanoparticles. Further studies on their characterization and improving the efficiency of promising species of fungi need to be undertaken before tapping their potential as nanonutrients for plants.
Shallow Donor States in Semiconducting CdF2

The origin of near infrared absorption spectra in semiconducting CdF2 crystals is reviewed. Good agreement between theoretical calculations and experimental data for CdF2:Gd or Ga gives strong support to the photoionization origin of the near infrared absorption. Lack of an evident “chemical shift” for the different shallow impurities studied indicates the intrinsic nature of the shallow donors responsible for both the infrared absorption and conductivity of CdF2. Arguments are presented for attributing the line spectrum observed in lightly doped CdF2 with phonon replicas of zero-phonon ls–2p absorption masked by reststrahlen absorption of the host. It is proposed that for systems like semiconducting CdF2 such states should be described in terms of Fano's theory of discrete states degenerate with the continuum. Es wird die Ursache der Absorptionsspektren im nahen Infrarot in halbleitenden CdF2-Kristallen betrachtet. Die gute Ubereinstimmung zwischen theoretischen Berechnungen und experimentellen Werten fur CdF2:Gd oder Ga unterstutzt stark die Annahme einer Photoionisation fur dasNah-Infrarotspektrum. Das Fehlen eines augenscheinlichen „chemi-cal shift” fur die untersuchten verschiedenen flachen Storstellen weist auf die gittereigene Natur der fur Infrarotabsorption und Leitfahigkeit von CdF2 verantwortlichen flachen Donatoren hin. Es werden Argumente angegeben fur die Zuordnung des in schwach dotier-tem CdF2 beobachteten Linienspektrums mit den Phononenrepliken der Null-Phonon-ls–2p-Absorption, uberlagert durch die Reststrahlenabsorption des Wirtskristalls. Es wird vorgeschlagen, das fur Systeme wie halbleitendes CdF2 solche Zustande mit der Fanoschen Theorie diskreter Zustande, die mit dem Kontinuum entartet sind, beschreibbar sind.
Enhanced visible-light-induced photocatalytic performance of a novel ternary semiconductor coupling system based on hybrid Zn–In mixed metal oxide/g-C3N4 composites

Hybrid composites of Zn–In mixed metal oxides (ZnIn-MMO) and g-C3N4 were synthesized by a facile thermal decomposition of Zn–In layered double hydroxide (ZnIn-LDH) and melamine mixture precursors. The structural and optical properties of the ZnIn-MMO/g-C3N4 composites were characterized by powder X-ray diffraction, transmission electron microscopy, UV-vis diffuse reflectance spectroscopy, X-ray photoelectron spectra, photoluminescence spectra, electron spin resonance and transient absorption spectra. The results indicated that ZnIn-MMO nanoparticles were well distributed over the surface of the g-C3N4 sheets formed in situ. Compared with pristine ZnIn-MMO, the as-synthesized ZnIn-MMO/g-C3N4 nanohybrids showed stronger absorption in the visible light region. Furthermore, the ZnIn-MMO/g-C3N4 composite with a g-C3N4 amount of 36 wt% exhibited significantly enhanced photodegradation activity for Rhodamine B under visible light irradiation, in comparison with pure g-C3N4 and ZnIn-MMO, which was attributable to the unique heterostructure of the ternary semiconductor coupling system composed of g-C3N4, In2O3 and ZnO in the composites, facilitating efficient transportation and separation of the photogenerated electron–hole pairs and thus the continuous generation of reactive oxygen species. The present finding provides a simple approach for fabricating new types of visible-light-induced g-C3N4-based semiconductor composite photocatalysts for pollutant degradation in advanced oxidation processes.
Investigation of the electrical stability of Si-nanowire biologically sensitive field-effect transistors with embedded Ag/AgCl pseudo reference electrode

We report on the electrical stability of Si-nanowire biologically sensitive field-effect transistors (BioFETs) fabricated using conventional microfabrication technique, with an embedded Ag/AgCl pseudo-reference electrode (pRE) formed by an electrochemical method. The open-circuit potential (OCP) characteristics between the pRE and a commercial reference electrode have been measured in order to evaluate the influence of the pRE potential on the device performance. In a pH sensing mode, the fabricated pRE follows the applied potential accurately with a small offset value of below 6 mV for pH in the range of 4 to 10. The BioFET was also used for the detection of alpha fetoprotein (AFP) with a detection limit of 10 pg mL−1 and the corresponding OCP fluctuation of the pRE was less than 1.5 mV, independent of the AFP concentrations. These results suggest that the Si-NW BioFETs with the embedded Ag/AgCl pRE are very promising for reliable biosensing applications.
N,N′-Carbonyldiimidazole-Mediated Amide Coupling: Significant Rate Enhancement Achieved by Acid Catalysis with Imidazole·HCl

Over a series of 10 aromatic amines we show the rate of CDI mediated amidation to be significantly enhanced upon introduction of imidazole·HCl as a proton source for acid catalysis. Our work supports and provides an application for previous investigations into the imidazolium effect, thus increasing the scope of CDI as an amide-coupling reagent with aromatic amines. The influence of the relative pKa of the amines studied on the rate of reaction was also investigated.
Molecular hardness and softness parameters and their use in chemistry

The semiempirical Atoms-in-a-Molecule (AIM) hardness matrix, η, is defined, using the usual finite difference formula, ηii = Ii – Ai, for the diagonal AIM hardness and the Ohno formula, ηij = 1/(a2 + R)1/2, for the off-diagonal AIM hardness. The Ohno formula is shown to exhibit the correct asymptotic behavior and satisfies the relevant stability criterion. The normal displacements in the AIM electron populations are examined for pyrrole and N-methyl pyrrole, and their relation to the polarization channels is briefly discussed. The new AIM hardness matrix is also tested by comparing the predicted global hardnesses with the corresponding experimental finite difference data for selected diatomics and triatomics. Finally implications of the hardness combination rules are examined and the corresponding softness combination rules are used to calculate the regional and global softnesses of selected molecules. We examine how the regional softnesses reflect known trends in selectivity of protonation of five membered heterocycles, and comment on the signs of the AIM fukui function and the Hard-Soft-Acids-and-Bases principle.
INFRARED SPECTRA OF THE ISOTOPIC NITROUS OXIDES

The infrared spectra of N14N15O16, N15N14O16, and N15N15O16 have been observed from 2.5 μ to 20 μ using a model 112 Perkin‐Elmer spectrometer. The frequencies of the three fundamental vibrational bands and fifteen overtone and combination bands have been tabulated and compared with the frequencies of N14N14O16. Using known anharmonic constants and isotopic relations, approximate zero‐order frequencies have been calculated for the isotopic molecules. A set of force constants for infinitesimal displacements have been computed for the set of molecules, and the partition function ratios for the various species calculated from the data.
Preparation of Short Carbon Nanotubes and Application as an Electrode Material in Li‐Ion Batteries

A new approach is developed for cutting conventional micrometer‐long entangled carbon nanotubes (CNTs) to short ca. 200 nm long segments with excellent dispersion. CNTs with different lengths are used as anode materials in Li‐ion batteries. The reversible capacity of the Li‐ion batteries is increased and the irreversible capacity is decreased upon shortening the length of the CNTs. The reason for this is that the insertion/extraction of Li ions is easier into/from short CNTs as compared to long CNTs because of the shortened length and the presence of lateral defects. Moreover, short CNTs have a lower electrical resistance and Warburg prefactor, resulting in better rate performance at high current densities. The present study suggests that short segments of CNTs obtained by cutting long CNTs may possess novel properties that may be useful for a wide variety of applications.
Composition of Potentilla speciosa Herb Essential Oil

Abstract The essential oil obtained by hydrodistillation from the air-dried herb of Potentilla speciosa Willd. was determined to be less than 0.1%. Chemical composition of the oil was determined by GC (FID) and GC/MS techniques. The main components of the oil were the linear aliphatic aldehydes (decanal, undecanal, pentadecanal) and linear aliphatic alcohols (undecanol, hexadecanol). In the terpene fraction, linalool (1.5%), hexahydofarnesylacetone (1.4%), olivetol (1.0%), geranylacetone (0.9%), borneol (0.7%) and alpha-terpineol (0.6%) were also found.
Prevalence and Risk Factors of Left Ventricular Diastolic Dysfunction in Patients With Hyperthyroidism

Background Left ventricular (LV) diastolic dysfunction has been demonstrated to be an independent predictor of the future heart failure. Heart failure is one of the severe complications caused by overt hyperthyroidism. However, the effects of overt hyperthyroidism on diastolic dysfunction are conflicting, and little is known about the prevalence and risk factors of the diastolic dysfunction in patients with overt hyperthyroidism. Methods A total of 388 patients with overt hyperthyroidism were included and compared with 388 age- and gender- matched euthyroid control subjects. LV diastolic function was evaluated by traditional and tissue-Doppler echocardiography. Routine clinical medical data and echocardiographic parameters were recorded for analysis. Results The prevalence of LV diastolic dysfunction was 35.1% among hyperthyroid patients and significantly higher than control subjects whose prevalence was 25.5% (P = 0.003), and it increased with age and body mass index (BMI) in patients with overt hyperthyroidism. The possible risk factors for LV diastolic dysfunction, such as hypertension, diabetes, decreased estimated glomerular filtration rate (eGFR), and increased level of thyroid hormones weren’t associated with LV diastolic dysfunction. However, overweight or obese were significantly associated with LV diastolic dysfunction (OR = 3.024, 95% CI = 1.517–6.027, P = 0.002) compared with normal BMI. When compared with age <40 years old group, 40-50 years old group, 50-60 years old group and age ≥60 years old group were significantly associated with LV diastolic dysfunction, with ORs of 2.976 (95% CI = 1.744–5.019), 12.424 (95% CI = 4.934–31.283), 24.966 (95% CI = 5.975–104.321), respectively. Conclusion LV diastolic dysfunction was very common, in particular, in older and overweight or obese patients with overt hyperthyroidism. Additionally, age and BMI were independent risk factors for LV diastolic dysfunction, while the level of thyroid hormones was not. Therefore, besides the LV systolic function, we also need focus on the diastolic function in patients with overt hyperthyroidism in clinical work, especially the older and overweight or obese patients.
Immunological Insights in Equine Recurrent Uveitis

Horses worldwide suffer from equine recurrent uveitis (ERU), an organ-specific, immune-mediated disease with painful, remitting-relapsing inflammatory attacks alternating with periods of quiescence, which ultimately leads to blindness. In course of disease, both eyes can eventually be affected and since blind horses pose a threat to themselves and their surroundings, these animals have to be killed. Therefore, this disease is highly relevant for veterinary medicine. Additionally, ERU shows strong clinical and pathological resemblance to autoimmune uveitis in man. The exact cause for the onset of ERU is unclear to date. T cells are believed to be the main effector cells in this disease, as they overcome the blood retinal barrier to invade the eye, an organ physiologically devoid of peripheral immune cells. These cells cause severe intraocular inflammation, especially in their primary target, the retina. With every inflammatory episode, retinal degeneration increases until eyesight is completely lost. In ERU, T cells show an activated phenotype, with enhanced deformability and migration ability, which is reflected in the composition of their proteome and downstream interaction pathways even in quiescent stage of disease. Besides the dysregulation of adaptive immune cells, emerging evidence suggests that cells of the innate immune system may also directly contribute to ERU pathogenesis. As investigations in both the target organ and the periphery have rapidly evolved in recent years, giving new insights on pathogenesis-associated processes on cellular and molecular level, this review summarizes latest developments in ERU research.