DTA Studies Research Articles

Experimental and theoretical studies of a new NLO active organic salt of 2-amino-4-hydroxy-6-methylpyrimidine and 4-hydroxybenzoic acid

The new monohydrate organic salt (AHMPHB) of 2-amino-4-hydroxy-6-methylpyrimidine (AHMP) with 4-hydroxybenzoic acid (HBA) was successfully synthesized and grown as an organic single crystal with characteristic optical quality using the slow evaporation technique (SET). The structural study of the grown crystal was performed using single-crystal XRD. The XRD results revealed that AHMPHB belongs to the triclinic system with space group P-1. Various functional groups of AHMPHB were identified using Raman and FTIR spectroscopic analyses. The optimized geometry and other theoretical results were determined by the DFT/B3LYP method at the 6–311++G(d,p) basis set. The H⋅⋅⋅H and O⋅⋅⋅H intermolecular forces are dominated in the crystal packing and these were explored using Hirshfeld surface and fingerprint plot analyses. TG and DTA studies demonstrate that AHMPHB remains stable up to 140 °C. According to UV–Vis spectral analysis, AHMPHB has exhibited high transparency in the visible region with a direct band gap of 4.10 eV. The NLO measurement of AHMPHB was done using the Z-scan method. The energy of the HOMO-LUMO gap of 4.37 eV was predicted using DFT calculations. NBO analysis was performed to represent the charge transfer between localized bonds and lone pairs. Moreover, the MEP maps, HOMO-LUMO profiles and theoretical NLO parameters of AHMPHB and its constituents are also obtained.

Polyhydroxybutyrate (PHB)-Based sustainable bioplastic derived from Bacillus sp. KE4 isolated from kitchen waste effluent

Petrochemical-derived plastics pose a major threat to the biosphere and the environment due to their acute or long-term toxicity. Therefore, to ensure sustainability, it is essential to find an effective replacement for synthetic plastics with natural and ecofriendly biomaterial. In this context, production of polyhydroxybutyrate (PHB) was produced by the Bacillus sp. KE4 using glucose as the carbon source, and a maximum dry cell weight (DCW) of 4.4 g/l with a PHB concentration of 3.1 g/l, PHB yield of 0.15 g/g was obtained, and the PHB content was 70.4% of the DCW. The extracted biopolymer was characterized using FTIR, GC-MS, 1H NMR, and 13C NMR which confirmed the structure of the biopolymer as PHB. The findings of TGA, DTG, DTA and DSC studies corresponded to PHB's excellent thermal stability. PHB biopolymer has a melting temperature of 168.7 °C and a maximum degradation temperature of 273 °C. The weight average molar mass (Mw), number average molar mass (Mn), and polydispersity index (PDI) of the extracted PHB was 1,55,436 g mol−1; 1,43,258 g mol−1; and 1.08, respectively. The XRD analysis validated the material's partly crystalline nature. FESEM-EDS and XPS were employed to determine the elemental composition of the purified PHB film. The Young's modulus, tensile strength and elongation at break showed rigid and brittle nature of PHB. Using open windrow composting method, the extracted PHB biopolymer film was assessed to determine its biodegradability. Within 28 days of soil burial, it was found that the biopolymer film had degraded by 61.34%. Cytotoxicity assessment in HepG2 cells indicated that PHB is non-cytotoxic in nature. The results have showed that the biomaterial is environmentally benign, biodegradable, and biocompatible; therefore, it may find its diverse application covering packaging, medicine, agriculture and allied fields.

Characterization of a Novel System of Bismuth Lead Borosilicate Glass Containing Copper

Objectives: The primary objective of the present investigation was to examine the impact of Bi3+ ions on the optical, radiation shielding, dielectric and structural characteristics of lead borosilicate glasses doped with CuO. Method: In this view, we planned to utilize the conventional rapid melt quenching method to produce glasses with the following chemical composition: 25 PbO + 15 B2O3 + 0.1 CuO + (59.9-x) SiO2 :x Bi2O3 (0≤x≤12). Findings: The samples' non-crystalline characteristics were validated through XRD and SEM analysis, respectively, while their glass-forming capabilities were assessed through DTA studies. Utilizing the FT–IR and Raman analyses, the numerous structural units were determined. According to the findings of the FT-IR, and Raman analyses, the degree of disorder in the glass network increased. By means of optical absorption experiments, the optical properties of glasses were determined. The results obtained from optical absorption spectral investigations indicated that the concentration of octahedral Cu2+ ions increased gradually as the Bi2O3 concentration increased to 12 mol %. The dielectric properties of the glasses, suggested that the dielectric constant values of glasses containing Bi2O3 in concentrations below 12 mol% increase gradually. Additionally, the radiation shielding properties of the glasses are investigated. The values of radiation protection ability found to be purely function of Bi2O3 concentration. Novelty: The results suggest that the glasses' thermal stability, dielectric constant, optical band gap and radiation shielding ability values purely function of Bi2O3 concentration. Keywords: Borosilicate glasses, Thermal stability, Optical absorption, Radiation shielding properties, Dielectricsq

High-temperature phase stability and phase transformations of Niobium-Chromium Laves phase: Experimental and first-principles calculation studies

The high-temperature phase stability of the NbCr2 Laves phase has not yet been established beyond disagreement. The well accepted C14 phase field has been eliminated from the Nb-Cr phase diagram in a recent study that claimed that the NbCr2 alloy shows the C15 structure up to melting. The present study was conducted to address these ambiguities. The experimental investigations show the presence of C14, C15, and C36 structures in the as-cast alloy. Differential scanning calorimetry studies of the as-cast alloy show the transformation of the eutectic mixture of bcc + NbCr2 to single-phase NbCr2 at 1338 K. An in-situ X-ray diffraction (XRD) study of as-cast alloy shows a phase transformation of C36 → C14 below 1273 K. Density functional theory (DFT) calculations confirm two phase transformations: (a) a metastable transformation of C36 → C14 at 783 K and (b) an equilibrium transformation of C15 → C14 at 1971 K, which was validated by high temperature DTA and TEM studies. Further, extended DFT calculations on supercells with four compositions of NbCr1.9, NbCr2, NbCr2.1, and NbCr2.2 also corroborated the presence of the C14 phase, and consequently, the Nb-Cr phase diagram is modified. This finding resolves the controversy regarding the existence of an equilibrium C14 phase field before melting.

A comprehensive study on synthesis, growth and characterization of Guanidinium 4-chloro-3-nitrobenzoate monohydrate (G4C3NBM) single crystal for NLO applications: A third order nonlinear optical material

The growth of guanidinium and benzoic acid based single crystal Guanidium 4‑chloro-3-nitrobenzoate monohydrate (G4C3NBM) was carried out via the process of slow evaporation using mixed solvents (water and ethanol). G4C3NBM crystals were obtained and multiple characterization techniques have been taken into consideration. To ascertain G4C3NBM crystal's structure, Single Crystal X-ray Diffraction (SXRD) study was performed and thereby cell parameter values were computed. The crystalline nature of G4C3NBM was elucidated by Powder X-ray Diffraction (PXRD) study. Fourier Transform Infrared Spectroscopy (FTIR) study was executed to know the vibrational assignments of G4C3NBM crystal. The linear optical properties of G4C3NBM crystal were investigated through UV–visible–NIR analysis. In addition, Photoluminescence (PL) spectra exhibited the emission characteristics of the crystal. The thermal stability of G4C3NBM was probed by utilizing TGA -DTA study. The Nd-YAG Laser (1064 nm) was employed to assess target crystal's Laser Damage Threshold (LDT) and a comparison was performed with other similar NLO crystals. The mechanical nature and various mechanical parameters were determined with the help of Vickers's Micro Hardness Test. A Z-Scan method was put to use to delve into the third order nonlinearities of G4C3NBM crystal and computations of all the related parameters were carried out. The promising results of the above studies and work performed indicate the excellent potential possessed by Guanidinium 4‑chloro-3-nitrobenzoate monohydrate (G4C3NBM) crystal for use in NLO applications.

Exploitation of ladle furnace iron slag for semiconductor borosilicate glass production

The supply consumption of ladle furnace slag (LFS) is a prominence of recent researches and is extensively considered. In this work LFS has the potential to be utilized as the main raw material for producing glass and glass-ceramics because of its chemical compositions similarities to the silicate glass materials. Three borosilicate glass samples were produced via melting – quenching technique. The three samples contained 10, 20, 30 wt % of slag waste materials, respectively. The second sample was heat treated at 625 °C, guiding by DTA studies, for 2, 6, 10, or 15 h. XRD studies showed traces precipitation of Ca(Mg,Al) (Si,Al)2O6 (diopside), Sodium Aluminum Silicate (NaAlSiO4), Sodium Aluminum Borate (Na2Al2B2O7) and Clinoenstatite (MgSiO3) phases. FTIR analysis demonstrated the same functional groups through glass and glass ceramics sample confirming that all prepared samples had the same structure. Ferrimagnetism property of a glass sample and its glass ceramic sample derivative was confirmed by vibrating sample magnetometer (VSM) analysis. Vickers microhardness and fracture toughness results indicated noticeable rising in toughness value and decreasing of hardness after using 100 g load by increasing slag percent in glass samples. The glass ceramic sample had little change, in hardness and toughness values, rather than its corresponding glass sample due to its lower crystallization behavior. The low dielectric constant values are very good indication for the availability of using these type of glass for electronic applications. X-ray photoelectron spectroscopy (XPS) studies indicate that manganese ions are found as MnO in both glass and glass ceramic samples.

6Ag2Se + Ag8GeTe6 ↔ 6Ag2Te + Ag8GeSe6 Reciprocal System

Here, we present the results of DTA and XRD studies of phase equilibria in the 6Ag2Se + Ag8GeTe6 ↔ 6Ag2Te + Ag8GeSe6 reciprocal system (system A). A Т–х diagram of the Ag8GeSe6–Ag8GeTe6 boundary system, several inner polythermal sections, isothermal sections at 300 and 1000 K, and the liquidus surface projection were plotted. The Ag8GeSe6–Ag8GeTe6 system is a partially quasi-binary system; it features continuous substitutional solid solutions between Ag8GeTe6 and the high-temperature cubic Ag8GeSe6 phase (the δ phase). Once solid solutions are formed, the polymorphic transition temperature in Ag8GeSe6 decreases, thereby stabilizing the ion-conducting cubic phase in the range of ≥40 mol % Ag8GeTe6 compositions at room temperature and below it. System A is shown to be a reversible reciprocal system; its liquidus surface is comprised of three fields, which relate to the primary crystallization of the solid solutions between the high-temperature Ag2Se and Ag2Te (α phase) phases, IT-Ag2Te-base solid solutions (β phase), and the δ phase. The subsolidus portion of system A features complex interactions related to polymorphism in the terminal compounds and in phases based on them

TiO2 Nanoparticles for Methylene Blue Dye Degradation: Effect of Calcination Temperature

Titanium dioxide (TiO2) nanoparticles were prepared by a simple sol-gel process and calcined for 2 h at various temperatures between 300°C and 600 °C to examine the thermal, physical, morphological, optical, and photocatalytic properties of the material. TGA and DTA studies investigated the thermal properties of the synthesized materials. The crystallinity, phase transformation, and crystallite size of the samples were examined by XRD analysis which was further confirmed by Raman analysis. The BET and BJH methods were used to calculate the textural parameters of materials. The structural changes and modifications in the morphology of the sample with calcination temperatures were studied by FTIR and SEM analysis. The elemental composition employed during synthesis is confirmed by the EDS pattern. The average particle size and spherical shape were examined by the HR-TEM study. The elemental state was demonstrated by XPS spectra. The increase in the size of nanoparticles with calcination temperatures is also confirmed by UV–vis and PL studies. The photodegradation behavior of samples was tested for 10 ppm MB dye and improved efficiency was found to be 94.96% for the sample calcined at 400 °C for 2 h.

Thermal, mechanical characteristics as well as gamma-ray shielding capabilities of sodium-barium borosilicate glasses with Y3+ ions

By using a melt-quench procedure, the bulk, transparent, and homogenous B2O3–SiO2– BaO– Na2O glasses with varied mol% of Y2O3 added were masterfully synthesized. The unstructured behavior of the samples was shown by X-ray diffraction examination. According to the data, the sample (G 5) has the maximum density (3.894 g/cm3) when compared to other samples. The G 5 sample appears to have the highest compactness at the same time that the G 1 sample has the lowest compactness. Shear waves (VT) increased from 2820 to 2960 m/s & longitudinal velocity (VL) increased from 4930 to 5225 m/s. DTA study found that the structural alterations can be connected to the increase in (VL)&(VT). Furthermore, Phy-X code was used to determine the radiation shielding characteristics. Our results demonstrated that, in terms of LAC and MAC, the produced samples' capacity against gamma is arranged as follows: (G5)MAC,LAC> (G4)MAC,LAC> (G3)MAC,LAC> (G2)MAC,LAC> (G1)MAC,LAC. The glass G 5 outperformed most of the other glasses, which suggests that it has a possibility to be used in shielding applications.

Synthesis, characterization, and biological evaluation of Ni, Co, and Cu Metal Complexes with Heterocyclic Compounds

Two new clinically active Schiff bases and their transition metal complexes were synthesized and studied by different spectroscopic and physicochemical methods like NMR, IR, UV-Visible, ESR, TGA, XRD, mass, elemental analysis, molar conductivity and magnetic character. Synthesized complexes and Schiff bases were assessed for invitro antituberculosis activity for Mycobacterium tuberculosis (ATCC–27294) and for antimicrobial activity against drug resistant ESBL (Extended Spectrum β-lactamase) and MBL (Metallo β-lactamase) producing microbial strains. The biological activity of Schiff base was found to improve in presence of transition metal ions. Among the studied metal complexes, copper complexes displayed superior biological activity against all of the microbial strains. Binary complexes of Cu(II), Ni(II), and Co (II) ions have been synthesized by reacting metal salts with a Schiff base, 2-((E)-(5-methylisoxazol-3-ylimino)methyl)-4-methoxyphenol (MIIMMP) in an alcoholic medium. All the metal complexes and schiff base have been characterized by using elemental analysis, IR, UV-VIS, 1H-NMR, 13C-NMR, Mass, ESR spectral data, magnetic moments, TG, and DTA studies. Based on the analytical, spectral data and molecular modeling studies, Ni (II) and Co (II) metal complexes have octahedral geometry, whereas Cu(II) complex has tetragonal geometry. The antimicrobial and cytotoxic activities of the Schiff base and its metal complexes were studied on bacteria, fungi, and human cervical carcinoma cells (HeLa).

Morphological, Spectroscopic and Thermal Analysis of Cellulose Nanocrystals Extracted from Waste Jute Fiber by Acid Hydrolysis

Natural cellulose, a sustainable bioresource, is highly abundant in nature. Cellulosic materials, particularly those that explore and employ such materials for industrial use, have recently attracted significant global attention in the field of material science because of the unique properties of cellulose. The hydroxyl groups enable the formation of intra- and inter-molecular hydrogen bonding and the arrangement of cellulose chains in a highly ordered crystalline zone, with the remaining disordered structure referred to as an amorphous region. The crystalline areas of cellulose are well-known as cellulose nanocrystals (CNCs). In the present study, we extracted CNCs from pure cellulose isolated from waste jute fibers by sulfuric acid hydrolysis, followed by characterization. Pure cellulose was isolated from jute fibers by treating with sodium hydroxide (20% w/w) and anthraquinone (0.5%) solution at 170 °C for 2 h, followed by bleaching with chlorine dioxide and hydrogen peroxide solution. CNCs were isolated from pure cellulose by treating with different concentrations (58% to 62%) of sulfuric acid at different time intervals (20 min to 45 min). The FTIR study of the CNCs reveals no peak at 1738 cm-1, which confirms the absence of hemicellulose in the samples. The CNCs obtained after 45 min of acid hydrolysis are rod-shaped, having an average length of 800 ± 100 nm and width of 55 ± 10 nm, with a high crystallinity index (90%). Zeta potential significantly increased due to the attachment of SO42- ions on the surface of CNC from -1.0 mV to about -30 mV, with the increment of the reaction time from 20 min to 45 min, which proved the higher stability of CNC suspension. Crystallinity increased from 80% to 90% when the reaction time was increased from 20 to 45 min, respectively, while a crystallite size from 2.705 to 4.56 nm was obtained with an increment of the acid concentration. Acid hydrolysis enhanced crystallinity but attenuated the temperature corresponding to major decomposition (Tmax) at 260 °C and the beginning of degradation (Ti) at 200 °C due to the attachment of SO42- ions on the surface, which decreased the thermal stability of CNC. The second degradation at 360 °C indicated the stable crystal structure of CNC. The endothermic peak at 255 °C in the DTA study provided evidence of sulfated nanocrystal decomposition and the recrystallization of cellulose I to cellulose II, the most stable structure among the other four celluloses. The proposed easy-to-reproduce method can successfully and efficiently produce CNCs from waste jute fibers in a straightforward way.

Design of hydrotalcite and biopolymers entrapped tunable cerium organic cubic hybrid material for superior fluoride adsorption

The excess fluoride in drinking water is serious risk which leads to fluorosis. The adsorption method is facile route for defluoridation studies. Hybrid adsorbent possesses unique advantages like high surface area and high stability has been employed for water treatment. In the present work, hydrotalcite (HT) fabricated Ce-metal organic frameworks (MOFs) bridged with biopolymers (alginate and chitosan) namely HT-CeMOFs@Alg-CS cubic hybrid beads was developed and employed towards fluoride removal in batch mode. The fabricated HT-CeMOFs@Alg-CS beads were analyzed by DTA, FTIR, SEM, EDAX, TGA and XRD studies. Besides, FTIR and EDAX proved the affinity of HT-CeMOFs@Alg-CS cubic hybrid beads on fluoride was majorly attributed by electrostatic interaction, ion-exchange and complexation mechanism. To include detail insight into adsorption route; the kinetics, thermodynamic and isotherm studies were investigated for fluoride adsorption. The equilibrium data of HT-CeMOFs@Alg-CS cubic hybrid beads for fluoride adsorption was fitted with Langmuir isotherm model. Thermodynamic investigation results demonstrated that the fluoride adsorption was spontaneous with endothermic nature. The regeneration and field investigation results revealed that the developed HT-CeMOFs@Alg-CS cubic hybrid beads are reusable and more apt at field environment.

Tutorial: statistical methods for the meta-analysis of diagnostic test accuracy studies.

This tutorial shows how to perform a meta-analysis of diagnostic test accuracy studies (DTA) based on a 2×2 table available for each included primary study. First, univariate methods for meta-analysis of sensitivity and specificity are presented. Then the use of univariate logistic regression models with and without random effects for e.g. sensitivity is described. Diagnostic odds ratios (DOR) are then introduced to combine sensitivity and specificity into one single measure and to assess publication bias. Finally, bivariate random effects models using the exact binomial likelihood to describe within-study variability and a normal distribution to describe between-study variability are presented as the method of choice. Based on this model summary receiver operating characteristic (sROC) curves are constructed using a regression model logit-true positive rate (TPR) over logit-false positive rate (FPR). Also it is demonstrated how to perform the necessary calculations with the freely available software R. As an example a meta-analysis of DTA studies using Procalcitonin as a diagnostic marker for sepsis is presented.

Measuring quality of reporting in systematic reviews of diagnostic test accuracy studies in medical imaging: comparison of PRISMA-DTA and PRISMA.

To compare the reporting quality measured by the Preferred Reporting Items for Systematic Reviews and Meta-Analyses of Diagnostic Test Accuracy studies (PRISMA-DTA) vs the original PRISMA checklist for systematic reviews of diagnostic test accuracy studies in imaging and survey the use of PRISMA-DTA by researchers and endorsement by journals. Systematic reviews of DTA studies published in 2020 and 2021 in Quartile 1 and Quartile 3 medical imaging journals (defined by Journal Citation Reports) were identified through PubMed. The reporting of each systematic review was assessed using PRISMA-DTA, PRISMA-2009 and PRISMA-2020. The item scores and overall score were compared among the three checklists. We also examined checklist adoption by the included systematic reviews and surveyed checklist endorsement from author instructions of included journals. A total of 173 systematic reviews from 66 journals were included. The use of PRISMA-DTA, compared with PRISMA-2009 and PRISMA-2020, identified more issues in the reporting of title (proportion of systematic reviews with proper reporting, 27.2% vs 98.8% vs 98.8%), abstract (39.3% vs 97.1% vs 64.7%), eligibility criteria (67.6% vs 94.2% vs 94.2%), search (28.9% vs 72.3% vs 28.9%), definitions for data extraction (14.5% vs 91.9% vs 91.9%), diagnostic accuracy measures (38.2% vs 93.6% vs 93.6%), synthesis of results (28.9% vs 89.6% vs 73.4%) and results of individual studies (40.5% vs 80.3% vs 80.3%). The overall median reporting score measured by PRISMA-DTA (72.0% (interquartile range (IQR), 66.7-77.8%)) was lower than that measured by PRISMA-2009 (88.9% (IQR, 84.0-92.6%)) and similar to that measured by PRISMA-2020 (74.1% (IQR, 66.7-77.8%)). Additionally, PRISMA-DTA was used by only 43 (24.9%) systematic reviews and endorsed by two (3.0%) journals. These trends remained consistent for reviews published in journals with diverse scientific impact. The use of PRISMA-DTA may identify more reporting inadequacies compared with the original PRISMA checklists when assessing diagnostic test accuracy systematic reviews, especially in critical sections such as title, abstract and methods. However, this tool is not commonly used by researchers and is inadequately endorsed by imaging journals. Our findings suggest a strong need to use PRISMA-DTA for reporting of diagnostic test accuracy systematic reviews by authors and its endorsement by journals. © 2022 International Society of Ultrasound in Obstetrics and Gynecology.

Bio behavioral, elastic, structural and spectroscopic aspects of CZPT glasses

The Calcium Zinc Phospho Titanate (CZPT) glasses with the composition CaF2–ZnO–P2O5:TiO2 are synthesized. The prepared glasses were found to possess a bioactive nature after immersing in simulated body fluid (SBF) for the various durations at physiological conditions and the pH values/dissociation rates are measured. XRD, SEM, and EDAX studies are carried out for the prepared glasses. The influence of coordination states of titanium ions on these glasses was studied by analyzing the DTA, FTIR, Raman, OA, and ESR spectral studies and the mechanical properties by analyzing the elastic parameters of prepared glasses. The coexistence of trivalent and tetravalent titanium ions is established by studying various structural and spectroscopic aspects. The FTIR and Raman spectral analysis of present glass samples after deconvolution indicates the presence of both Ti3+ (octahedral) and Ti4+ (tetrahedral and octahedral) ions. The conversion rate of Ti4+ ions into Ti3+ ions was based on the content of dopant, TiO2 in the glass matrix.

Syntheses, spectral, thermal and pH-metric studies on bivalent metal ion complexes of N,N’-bis(3-carboxy-1-oxo-z-prop-2-elenyl)ethylenediamine

A novel carboxyamide ligand has been synthesized using maleic anhydride and ethylenediamine. Co(II), Ni(II), Cu(II) and Pd(II) complexes of the ligand, i.e., N,N’-bis(3-carboxy-1-oxo-z-prop-2-elenyl)ethylenediamine [H2L] have been prepared and characterized by elemental analyses, IR, electronic, 1H NMR, EPR spectral and thermal studies. It is revealed by IR and 1H NMR spectral studies that the ligand coordinated to the metal ions through deprotonated carboxylate oxygen and non-deprotonated amide nitrogen in all the complexes. It is suggested by electronic spectral and magnetic moment studies that N2O2 coordination is around each metal center with a strong field square planar chromophore. All the complexes have been studied by TGA and DTA studies done simultaneously. The complex formation between ligand and metal ions [Mn(II), Co(II), Ni(II), Cu(II) and Zn(II)] has also been studied pH metrically in 75% aqueous DMF solution at 298 K in 0.1 M NaClO4. The probable structures of the complexes have also been proposed.

Synthesis, crystal elucidation, spectroscopic analysis, DFT, NLO and biological studies of N-(1H-benzimidazol-2-yl)benzamide heterocyclic compounds

Organic heterocyclic compounds having nonlinear optical behavior such as N-(1H-benzimidazol-2-yl) benzamide [2-BIBA], N-(1H-benzimidazol-2-yl)-2-methoxybenzamide [2-BIMBA] and N-(1H-benzimidazol-2-yl)-2-fluorobenzamide [2-BIFBA] were synthesized by benzoylation of 2-aminobenzimidazole using substituted benzoylchlorides. GC-MS was employed to validate the molecular ion peaks at 237, 268 and 255 for the synthesized molecules 2-BIBA, 2-BIMBA, and 2-BIFBA. Single crystal X-ray diffraction studies on grown single crystals demonstrate that 2-BIBA and 2-BIFBA were monoclinic systems exhibiting space groups C2/c and P21/c, respectively. In addition, 2-BIMBA as a triclinic system has the P-1 space group. The crystallinity of title molecules was optimised, and all theoretical investigations were done by B3LYP/6–311 + +G (d, p) basis collection and density functional theory (DFT). The obtained crystals are stable up to 423 K, 433 K, and 353 K for 2-BIBA, 2-BIMBA & 2-BIFBA, respectively, as demonstrated by TGA and DTA studies. Kurtz- Perry powder approach confirmed SHG for 2-BIBA, 2-BIMBA, and 2-BIFBA crystals, with SHG efficiency 2.07, 3.30, and 2.68 times larger than KDP. By adopting the zone of inhibition method, the antibacterial and antifungal properties of the single crystals generated were tested with ciprofloxacin and amphotericin-B as standards.

Reporting completeness in abstracts of systematic reviews of diagnostic test accuracy studies in cardiovascular diseases is suboptimal

ObjectiveJournal abstracts are crucial for the identification and initial assessment of content of studies. We evaluated whether authors in the field of cardiovascular diseases (CVDs) reported Diagnostic Test Accuracy Systematic Reviews (DTA SRs) abstracts adequately, as defined by the Preferred Reporting Items for Systematic Reviews and Meta-Analyses (PRISMA)-DTA guidelines. MethodsSRs of DTA studies in CVDs published in general and specialized medical journals were identified in a MEDLINE search between 2010 and 2020. Adherence to 12 PRISMA-DTA for abstracts items was assessed independently by two reviewers and compared by journal's type. Moreover, the association of reporting completeness with different characteristics was investigated. ResultsWe included 72 abstracts. Studies published in general medical journals had higher mean reporting score than those in specialized journals (6.2 vs. 5.3 out of 12 items; mean difference: 0.88; 95% confidence interval: 0.21, 1.55). PRISMA-DTA adherence was higher in journals that adopted this guideline and in articles with structured abstracts. However, number of participants analyzed, funding, and registration were the least-reported items in the identified abstracts. ConclusionThe reporting of abstracts of DTA reports in CVDs is suboptimal according to PRISMA-DTA guidelines. Abstract reporting could be improved with the use of higher word count limits and the adoption of PRISMA-DTA guidelines especially in specialized journals.

Bulk growth, structural, optical and mechanical properties of N-phenylanthralinic acid organic scintillation single crystal

Single crystal of organic scintillation material N-Phenylanthralinic acid (NPAA) with the dimension of 10×4x3 mm3 was grown by the temperature-lowering method. X-ray diffraction studies and FT-IR analysis of grown crystal revealed the crystal structure and functional groups present in the crystal. The optical quality of the crystal is ascertained from absorption spectrum and optical bandgap studies. The fluorescence spectra exhibit an intense emission band at 452 nm and fluorescence lifetime is obtained to be very short fluorescence of 1.14 ns for prompt and 18.98 ns for delayed component. TG/ DTA studies reveal the thermal stability and melting point of the crystal. The feasibility of the grown crystal in device application is substantiated from various mechanical parameters such as Vickers hardness, Meyer's index, yield strength and stiffness constant. The chemical etching and surface morphologies of the specimen were examined using an optical microscope.

Development of cerium-trimesic acid complexed 2D frameworks for effective nitrate and phosphate remediation

The excess amounts of nitrate (NO3−) and phosphate (PO43−) in drinking water system leads to methemoglobinemia and eutrophication problems. To overcome such troubles by developing metal-organic frameworks (MOFs) may be the current trends for the effective remediation of NO3− and PO43−. Hence cerium (Ce3+) linkage on trimesic acid (TA) (CTA) based MOFs (CTA MOFs) were synthesized which considered as the best option for the adsorption process. The active functional groups, thermal nature, crystallinity, elemental formation and the porous surface nature of the CTA MOFs investigated using TGA, DTA, XRD, FTIR, EDAX and BET studies. The developed CTA MOFs remove NO3− and PO43− by means of electrostatic attraction and surface complex formation. The adsorption process was found to be feasible, endothermic, monolayer coverage during NO3− adsorption and multilayer coverage during PO43- adsorption. The developed CTA MOFs was treated with the collected water sample, showed the positive results which confirm the field applicability of CTA MOFs. The proposed MOFs acts as a constructive and regenerable tool for the quantification and rejection of nutrients by adsorption.