Miracle-dz/UniFAR-FTUs huggingface dataset:
A convenient synthesis and the mesomorphic properties of new chiral ferroelectric thiobenzoates

A secondary chiral (R)-(−)-2-alcohol underwent the Mitsunobu reaction with triphenylphosphine, diethyl azodicarboxylate and ethyl 4-hydroxybiphenylcarboxylate, resulting in the desired (S)-(+)-product with high enantiomeric purity (>99% ee), with the chiral branched chain attached to the biphenyl. This method is operationally simple and provides the very important chiral precursor in good yields (62% in dry THF and 72% in dry Et2O). The condensation of the (S)-(+)-acid chloride from this material and a suitable 4-n-alkylthiophenol in toluene in the presence of pyridine or triethylamine furnishes the chiral (S)-(+)-thiobenzoate liquid crystals in good yields (80–83% in pyridine and 65–68% in Et3N). (S)-(+)-4-(1-Methylheptyloxy)biphenyl 4-alkylthiobenzoates are abbreviated (S)-MHOBSn , where n varies from 4 to 10 and denotes the number of carbon atoms in the alkyl chain. DSC, polarizing microscopy and X-ray diffraction showed that the (S)-MHOBSn series possesses a rich phase polymorphism: two highly ordered tilted phases CrG* and SmI*, as well as the ferroelectric smectic C (SmC*) and chiral nematic (N*) phase. In this series, the seldom observed transition between the chiral phases SmI*–SmC* is seen. All the compounds possess stable enantiotropic SmC* and N* phases. The existence of weak intermolecular hydrogen-bonding in (S)-MHOBSn was confirmed by FTIR spectroscopy.
Fluoride induced alterations in erythrocyte and related parameters of an Air-breathing fish, Channa punctatus (Bloch)

The effect of various concentrations of fluoride (NaF) (10, 20, 30 and 40ppm) after 15 days of exposure on some haematobiochemical parameters of Channa punctatus (Bloch) has been studied. Changes in the shape and size, cell membrane and nucleus of the R.B.C. were observed. Clumping of the R.B.C. cells was noted. Clumping becomes prominent in higher concentrations. The TEC, Hb, PCV, MCV, MCH and MCHC progressively decreased with an increase in the concentration of fluoride. The length/ breadth ratio of erythrocyte and erythrocyte nucleus do not depart significantly from normal values and as such there is no significant change in erythrocyte and nuclear surface area.
GCMS ANALYSIS OF BIOACTIVE CONSTITUENTS FROM THE PETROLEUM ETHER EXTRACT OF CITRUS MEDICA SEEDS

The aim of the current study was to investigate the phytochemical and GCMS analysis of petroleum ether extract of Citrus medica seeds. The bioactive constituents were analysed by phytochemical (qualitative) and GCMS method. Preliminary studies showed the presence of alkaloids, glycosides, flavones, proteins, amino acids, fats and oils. In the GCMS analysis, 23 bioactive constituents were identified in the petroleum ether extract. The identification of these constituents are in high concentration of Oleic acid with Retention Time 18.57 has peak area 23.27%, 9, 12- Octadecadienoic acid (Z,Z) with Retention Time 18.51 has peak area 11.51%, s-Sitosterol with Retention Time 30.30 has peak area 11.17 % and Hexadecanoic acid with Retention Time 16.46 has peak area 10.35 %. The presence of some of these bioactive constituents in the plant extract may provide the scientific evidences for the antifertility activity and contraceptive properties of the plant.
Bioremediation of cis‐DCE at a Sulfidogenic Site by Amendment with Propionate

The technical feasibility of in situ reductive dechlorination of cis‐dichloroethene (cDCE) and vinyl chloride (VC) was demonstrated at a sulfidogenic ground water site. Preceding laboratory studies had indicated that dechlorination at the site was limited by the supply of electron donors, that dechlorinating activity was sparsely and heterogeneously distributed, and that dechlorination was strongly enhanced by mixing sediments from multiple locations at the site. Based on these observations, the remediation strategy consisted of amending the ground water with sodium propionate solution using a pair of recirculation wells as a mixing device. This strategy was able to overcome the sparse initial distribution of biological activity by creating a treatment zone. Dechlorination and sulfate reduction commenced within 10 and 4 d, respectively, after propionate amendment began. Dechlorination efficiency increased during the 2 months of continuous operation. By the end of the 2 months, treatment converted ∼1000 μg/L cDCE nearly stoichiometrically into ethene, with only low concentrations of VC remaining. More than 90% of chlorinated ethenes were removed as the ground water traveled from one well to the other (travel time of ∼1 to 2 weeks). Near‐complete removal of ∼250 mg/L sulfate accompanied the rapid dechlorination, but no methanogenesis was observed. Aquifer clogging in the vicinity of the propionate injection wells became evident after ∼40 d of propionate amendment and was attributed to the growth of sulfate‐reducing bacteria and/or the formation of insoluble metal sulfides. Clogging was mitigated by pulsed amendment of the propionate solution.
Inactive iron in sugarcane leaves and its influence on enzymatic reactions and chloroplast metabolism

Abstract Iron chlorosis is a wide spread nutritional disorder in the sugarcane growing parts of Western India and results in serious economic losses. It appears that the iron in the chlorotic leaves is physiologically inactive which is probably due to higher P/Fe ratio. This immobilized iron lowers the activities of enzymes in which iron is involved and also disturbs the synthesis of other specific enzyme proteins some of which are stimulated while others are inhibited. The calculated active iron derived from the formula of De Kock et.al. (1979) shows a significant relationship of the active iron contents and the chlorophyll levels in the leaves. The inactive iron not only affects the quantity of chlorophylls but the quality also. As the chlorosis becomes severe the chlorophyll a/b ratio increases. Chlorosis is probably due to the inhibited synthesis of photosynthetic units, whose number is significantly lowered in the leaves as the degree of chlorosis increases. Mesophyll cell chloroplasts are more affec.
Synthesis, Characterisation and Biological Screening of s-Triazine Based Chalcones and its Derivatization into Phenyl Pyrazolines, Isoxazoles

Heterocyclic derivatives such as phenyl pyrazolines and isoxaxoles were prepared from s - triazine based chalcones. Chalcones (A1 - A5) are synthesised by the reaction of compound (V) with various aromatic aldehydes. Moreover, further reaction of chalcones with phenyl hydrazine hydrochloride and hydroxylamine hydrochloride in the presence of alkali gives phenyl pyrazolines (A6 - A10) and isoxazoles (A11 - A15) derivatives respectively. The structures of the newly synthesised compounds were confiremed by spectroscopic (IR, 1H NMR, 13C NMR) and elemental analysis. All the newly synthesised compounds have been screened for their antimicrobial activity against selected Gram - positive (S. aureus and S. pyogenus), Gram - negative (E. coli and P. aeruginosa) bacterial and fungal strains (C. albicans, A. niger and A. clavatus).
Advanced receptor modeling of near-real-time, ambient PM2.5 and its associated components collected at an urban-industrial site in Toronto, Ontario

PM2.5 and other atmospheric pollutants were continuously monitored at high time resolution for 1 year at an urban–industrial location in Toronto, ON, Canada's largest city. The data collected for these pollutants were examined to determine seasonal trends and potential sources. Advanced receptor models including residence time weighted concentration (RTWC) and simplified quantitative transport bias analysis (sQTBA) trajectory ensemble models (TEM) and conditional probability function (CPF) were applied to these data to identify potential local and regional sources of pollution impacting this receptor site. Seasonal trends showed that concentrations of PM2.5 were more frequently high in winter than in any other season. Median concentrations of lead and arsenic were highest in fall while median levels of chromium were not significantly different over the four seasons. The black carbon–derived measurement commonly known as Delta C (i.e., BC370nm–BC880nm) had its greatest abundance in winter and lowest levels in summer. The seasonality of Delta C is indicative of the impact of residential wood combustion near the receptor site. CPF indicated that lead and iron had the most unidirectional radial plots with sectors located west–southwest of the receptor being the most likely local source regions. Winter CPF for Delta C is almost of equal strengths in all directions suggestive of near–uniform isotropic local impacts. The sQTBA model provided the most satisfactory spatial representation of impacting sources. The strongest sources of PM2.5 identified by the sQTBA model were both local and transboundary in origin. More potential source regions were found in winter and summer than in spring and fall.
Structural heterogeneity of alkylammonium-exchanged, synthetic fluorotetrasilicic mica

Abstract A series of organo-silicates was obtained from synthetic Na-fluorotetrasilicic mica (Na-TSM) by ion exchange with dodecyl-, tetradecyl-, hexadecyl- and octadecyltrimethylammonium (C12, C14, C16 and C18) bromides. When the concentration of the alkylammonium ions has varied from 0.43 to 3.4 mmol/g of the silicate, the maximum amount adsorbed on the mica was 0.92 mmol/g. As shown by 23Na MAS NMR, ~0.30 mmol/g of Na+ ions were non-exchangeable, even if a large excess of the organic ions was used. The XRD patterns of all the samples obtained show that alkylammonium ions are distributed inhomogeneously within the mica interlayers. As a consequence, the organo-micas contain several phases consisting of randomly and regularly interstratified layers differing in terms of the amount of alkylammonium ions adsorbed. These different layers swell in ethylene glycol in the same manner and form new interlayers with identical spacings. The d001 values of individual organo-TSMs after glycolation suggest that the alkylammonium ions are oriented perpendicular or almost perpendicular to the mica layers. The Na-TSM layers were not detected in organo-TSMs by XRD. The presence of organic and inorganic (Na) mixed-ion interlayers with spacings controlled by the arrangements of the organic ions is consistent with the results obtained. These data also suggest that the alkylammonium/Na+ ion ratios vary in alternate interlayers.
Hydrogen-Bond Distances to Halide Ions in Organic and Organometallic Crystal Structures: Up-to-date Database Study

Geometrical data on hydrogen bonds to halide ions are compiled from the currently available crystal structures. Hydrogen bonds from 25 donor types to fluoride, chloride, bromide and iodide ions are considered. Compared with earlier compilations, the increased data volume allows a finer subdivision of O—H and N—H donors, and the donors C—H, S—H and P—H can be included. For a given donor type, the hydrogen-bond distance typically increases by over 0.5 A from fluoride to chloride, 0.15 A from chloride to bromide and 0.25 A from bromide to iodide acceptors. The strongest of the C—H donors considered, chloroform, forms hydrogen bonds with chloride ions with an average H⋯Cl separation of only 2.39 A and an average C⋯Cl separation of 3.42 A. The lengthening of the N—H covalent bond in hydrogen bonds to chloride ions is quantified from neutron diffraction data.
Rheological Characterization of Metalized and Non- Metalized Ethanol Gel Propellants

The gellation of metalized and non-metalized ethanol with a methylcellulose gelling agent and its effect on the rheological properties (flow and dynamic study) of these gels is reported herein. The rheological study shows that increasing the shear rate reduces the apparent viscosi- ty for a given yield stress (for a shear rate range of 1 to 12 s � 1 ) for both shear rate ranges (1 to 12 and 1 to 1000 s � 1 ) covered in present experiment. The gellant and metal particle concentrations significantly influence the gel apparent viscosity. Distinct changes in thixotropic behavior were observed, while decreasing the concentration of MC gellant and Al metal particles in the ethanol gels. The dy- namic study showed that all of the linear viscoelastic re- gions (LVE) of the gel samples were independent of strain percentage (1 to 10). The G' values depended on the fre- quency and exceeded the G'' values, which indicated a gel- like highly structured material. The tand values showed that all of the ethanol gels were elastic and weak physical gels with a high degree of cross-linking.
A chemometric study on the accumulation of heavy metals along the Mogi Guaçu river basin

A study on the environmental impacts caused by agricultural and industrial activities along the Mogi Guacu river basin was carried out. Concentrations of some metals (Fe, Cd, Cu, Cr, Zn, Ni, Pb and Mn) were determined for fifteen collection stations in two different seasons: rainy (March/2001) and dry (June/2001). Pattern recognition methods (Principal Component Analysis and Hierarchical Cluster Analysis) were used to group samples collected in Sao Paulo and Minas Gerais and obtain relevant information on possible polluting sources of the Mogi Guacu river according to the collection season of the samples. A chemometric analyses performed using samples collected in March/2001 and June/2001 indicated that only the concentrations of Cd, Cu, Cr and Pb discriminate samples collected in Sao Paulo from those collected in Minas Gerais. The influence of the collection season was also analysed and the results indicated that four metals (Cd, Cr, Zn and Mn) were important to discriminate samples collected in March/2001 (rainy season) from those collected in June/2001 (dry season). We verified that the concentrations of the metals studied are at high levels in all collection stations and this fact characterizes an environment with a high degree of contamination caused mainly by anthropogenic activities.
Retention of boron by agricultural soils from Ontario

The retention of B by 20 agricultural soils from Ontario was investigated by equilibration of the soils with various concentrations of boric acid. The retention of B conformed to both Langmuir and Freundlich adsorption isotherms for all but one soil. Adsorption maxima were calculated for both isotherms and from simple linear regression analysis only pH was found to be significantly correlated with the calculated adsorption maxima. For soils with pH above 6.8, the Langmuir adsorption maxima were significantly correlated with organic C and water-soluble carbohydrate contents. Application of phase diagrams indicated that, under the experimental conditions employed, the solutions of some of the acidic soils were supersaturated with respect to the Ca-containing borate minerals inyoite, colemanite and nobleite and, given a number of reasonable assumptions, that at rates of B application of 3 kg ha−1, acidic soils could be supersaturated with respect to the mineral nobleite. The extent of complexation of B with .
Sensible heat flux under unstable conditions for sugarcane using temperature variance and surface renewal.

Increased pressure on the available limited water resources for agricultural production has a significant impact on sugarcane production. Routine monitoring of evaporation with reliable accuracy is essential for irrigation scheduling, for more efficient use of the available water resources and for management purposes. An indirect method for estimating evaporation involves measuring the sensible heat flux (H) from which latent energy flux and hence total evaporation can be calculated, as a residual using the shortened energy balance from measurements of net irradiance and soil heat flux. Various methods for measuring H may include Bowen ratio energy balance, eddy covariance (EC), flux variance (FV), optical scintillation, surface renewal (SR) and temperature variance (TV). Each method has its own advantages and disadvantages, in terms of method theoretical assumptions, accuracy, complexity, cost, fetch requirements and power consumption. The TV and SR methods are inexpensive and reasonably simple with a reduced power requirement compared to other methods since they require high frequency air temperature data which is obtained by using an unshielded naturally-ventilated type-E finewire thermocouple at a single point above the canopy surface. The TV method is based on the Monin-Obukhov similarity theory (MOST) and uses the mean and standard deviation of the air temperature for each averaging period. Currently, there are two TV methods used for estimating sensible heat flux (HTV) at sub-hourly time intervals, one includes adjustment for stability, and a second that includes adjustment for air temperature skewness. Another method used to estimate sensible heat flux from the mean and standard deviation of air temperature is based on MOST and uses spatial second-order air temperature structure function. For the TV method adjusted for stability and the method based on MOST that uses a spatial second-order air temperature structure function, the Monin-Obukhov atmospheric stability parameter () is needed. The parameter  can be estimated from EC measurements or alternatively estimated independently using an iteration process using horizontal wind speed measurements. The TV method including adjustment for air temperature skewness requires the mean and standard deviation of the air temperature and air temperature skewness for each averaging time period as the only input.
Thermodynamic Assessment of the System MgO–Al2O3

The system MgO–Al2O3 was assessed with the CALPHAD technique using a computerized optimization procedure called PARROT. Two of the solid phases, MgO and spinel, showed extensive solid solubility at high temperature and were modeled with the compound energy model. The third solid phase, α-Al2O3, was modeled as a stoichiometric phase. For the liquid phase, an ionic two-sublattice model was used. In total, 13 adjustable parameters were optimized: 3 for the MgO, 8 for the spinel, and 2 for the liquid. This resulted in a consistent thermodynamic description for most of the available experimental data points on the phase diagram as well of the thermodynamic properties.
A Density Functional Theory Study of the Adsorption of Benzene on Hematite (α-Fe2O3) Surfaces

The reactivity of mineral surfaces in the fundamental processes of adsorption, dissolution or growth, and electron transfer is directly tied to their atomic structure. However, unraveling the relationship between the atomic surface structure and other physical and chemical properties of complex metal oxides is challenging due to the mixed ionic and covalent bonding that can occur in these minerals. Nonetheless, with the rapid increase in computer processing speed and memory, computer simulations using different theoretical techniques can now probe the nature of matter at both the atomic and sub-atomic levels and are rapidly becoming an effective and quantitatively accurate method for successfully predicting structures, properties and processes occurring at mineral surfaces. In this study, we have used Density Functional Theory calculations to study the adsorption of benzene on hematite (α-Fe2O3) surfaces. The strong electron correlation effects of the Fe 3d-electrons in α-Fe2O3 were described by a Hubbard-type on-site Coulomb repulsion (the DFT+U approach), which was found to provide an accurate description of the electronic and magnetic properties of hematite. For the adsorption of benzene on the hematite surfaces, we show that the adsorption geometries parallel to the surface are energetically more stable than the vertical ones. The benzene molecule interacts with the hematite surfaces through π-bonding in the parallel adsorption geometries and through weak hydrogen bonds in the vertical geometries. Van der Waals interactions are found to play a significant role in stabilizing the absorbed benzene molecule. Analyses of the electronic structures reveal that upon benzene adsorption, the conduction band edge of the surface atoms is shifted towards the valence bands, thereby considerably reducing the band gap and the magnetic moments of the surface Fe atoms.
Comparative hypnotic effect of Rosa damascena fractions and Diazepam in Mice.

Rosa damascena has been found to act on central nervous system including the brain. Several studies confirm that R. damascena inhibits the activity of the hypothalamus and pituitary systems in rat and can suppress the central nervous system. In traditional medicine hypnotic effect of Rose is also suggested. In this study, the hypnotic effect of the ethanol crude extract of R. damascena and its fractions was investigated in mice. Hypnotic method was based on prolongation pentobarbital induced sleeping time by the extract and fractions (with water, ethyl acetate and n-butanol). Two doses of extract and fractions (250 and 500 mg/kg) was injected intraperitoneal in comparison with diazepam (3 mg/kg) as the positive control and saline (10 ml/ kg) as the negative control. Thirty minutes after injection of extract and fractions, pentobarbital (30 mg/kg) was injected and the increase in the sleeping time due to the extract and fractions was recorded. The results showed that the ethanol extract and fractions of R. damascena at 250 and 500 mg/kg doses prolonged the pentobarbital induced sleeping time in mice (P<0.05 to P<0.001). Among all fractions, aqueous fraction has the least, and the ethyl acetate fraction at 500 mg/kg dosage has the best hypnotic effect. In conclusion, the results of this study showed hypnotic effect of R. damascena which was more potent in ethyl acetate fraction.
Synthesis and Characterization of Some New 2-Amino-3-Hydroxypyridine Schiff Base Compounds and Their Interactions with Group 13 Metal Ions

A series of new aluminum(III), gallium(III), and indium(III) complexes with three new tridentate Schiff base of 2-(3-hydroxy-1-methyl-but-2-enylideneamino)pyridine-3-ol [H2L1], 2-(3-hydroxy-1-phenyl-but-2-enylideneamino)pyridine-3-ol [H2L2] and 2-(4-hydroxy-1,1,1-trifluoro-pent-2-enylideneamino)pyridine-3-ol [H2L3] (which have been derived from 2-amino-3-hydroxypyridine and diketones of acetylacetone, benzoylacetone, and 1,1,1-trifluoro-2,4-pentadione) with the general formula [Y][ML2] (M = Al3+, Ga3+, In3+ and Y = K+) were synthesized and characterized by 1HNMR, FT-IR and UV-vis spectrophotometry. The formation constants of the complexes were determined spectrophotometrically at 25°C in methanol. The trend of formation constants of the complexes are as follows: Al3+ < Ga3+ < In3+ < Tl3+ H2L1 > H2L2 > H2L3
MOCVD of aluminium oxide films using aluminium β-diketonates as precursors

Deposition of Al 2 O 3 coatings by CVD is of importance because they are often used as abrading material in cemented carbide cutting tools. The conventionally used CVD process for Al 2 O 3 involves the corrosive reactant AlCl 3 . In this paper, we report on the thermal characterisation of the metalorganic precursors namely aluminium tris-tetramethyl-heptanedionate [Al(thd) 3 ] and aluminium tris-acetylacetonate [Al(acac) 3 ] and their application to the CVD of Al 2 O 3 films. Crystalline Al 2 O 5 films were deposited by MOCVD at low temperatures by the pyrolysis of Al(thd) 3 and Al(acac) 3 . The films were deposited on a TiN-coated tungsten carbide (TiN/WC) and Si(100) substrates in the temperature range 500-1100°C. The as-deposited films were characterised by x-ray diffraction, optical microscopy, scanning and transmission electron microscopy, Auger electron spectroscopy. The observed crystallinity of films grown at low temperatures, their microstructure, and composition may be interpreted in terms of a growth process that involves the melting of the metalorganic precursor on the hot growth surface.