Acetic Acid Solution Research Articles

Potential amendments of coal fly ash-derived zeolite to beryllium contaminated soil at a legacy waste disposal site

Management of Be contamination using industrial solid waste or solid waste-derived amendments is not well understood. This study investigated the potential of Australian coal fly ash (CFA), derived synthesized zeolite (SynZ) and chitosan-modified zeolite (ModZ), for Be immobilization at the Little Forest Legacy Waste Site (LFLS), a low-level radioactive waste disposal site near Sydney, Australia. In laboratory simulation experiments, the SynZ and ModZ were separately applied as an amendment to both naturally contaminated soil and simulated contaminated (spiked) soil. Different techniques, including pore water (PW), batch desorption, and microbial activities were assessed to provide insight into immobilization mechanisms. Results revealed that amendment of 2% ModZ in soils, substantially decreased Be concentrations in PW (PWBe) ranging from 13.3% to 99.5% across all concentrations of Be. In contrast, PWBe increased while using SynZ, which could be attributed to the increased solubility of different organic-inorganic elements in PW. Moreover, batch desorption using Milli-Q water, simulated acid rainwater [H2SO4/HNO3 = 60/40, (v/v), and 0.11 M acetic acid solution also revealed similar patterns of Be immobilization as found in PWBe analysis. Soil amendments boosted microbial biomass carbon, and phosphorous (MBC,P), along with basal respiration (BRCO2). This indicates increased microbial activities, which are linked with environmental eco-friendliness. This effect was substantially noticed in ModZ-amended soils, exhibiting up to 22 times higher in BRCO2 values compared to unamended soil. Additionally, reduced PWBe was correlated with soluble organic-inorganic elements, desorbed Be in the batch study, and soil MBc. The differences in behavior between SynZ and ModZ underline the importance of carefully studying the various potential amendment materials and the need to evaluate their performance before application in field situations. This study highlights ModZ's effectiveness in eco-friendly Be immobilization, underlining the role of organic functional groups in zeolite architecture, a key factor in controlling Be in soils.

PH Determination of Acetic Acid-Sodium Acetate Buffer: An Application of Henderson-Hasselbalch Equation at Room Temperature

In article, we have reported the applying of Henderson-Hasselbalch equation in determination of pH of acetic acid and sodium acetate buffer solutions at about 298 Kelvin as room temperature. In preparation of these buffer solutions, we have taken 1.5 ml of glacial acetic acid into 100 ml of standard flask for making up 0.2M of acetic acid solution, and 0.64 gm of sodium acetate were dissolved into 100 ml distilled water. Now, we taken 36.2 ml prepared solution of sodium acetate into 100 ml of standard flask and added 14.8 ml of prepared acetic acid to make its volume 100 ml by using of distilled water, it is a buffer. In measuring of pH of prepared buffer solutions, we have been using a calibrated digital pen pH meter for accurate and quick reading. In observation, the pH of buffer solutions a quite fluctuation was appeared. But, it has gradually raised by adding small amount of basic 5N NaOH solution into buffer sample, and, an adjusted pH was being to 4.7 as well.

Exploring solution composition and vacuum pulse effects in the osmotic processing of sole (Paralichthys sp.) fillets

The study investigates the osmotic dehydration (OD) of sole fillets and its mass transfer kinetics. Brine (S10), brine+sucrose (S10Az), and brine+sucrose+acetic acid (S10AA) solutions were used, with treatments conducted under atmospheric pressure (control) and with vacuum impregnation pulses (VI) for 7 hours. A positive mass change was observed over time in S10 and S10Az, leading to increased processing yields, while a decreasing trend was noted in S10AA. VI had a significant effect on NaCl content in S10AA, resulting in a 45 % processing time reduction. The Peleg model accurately fitted the solutes content dynamics, suggesting that VI shortens the time it takes to reach equilibrium for NaCl and sucrose. Product texture characteristics were affected by the solution composition, with increased hardness in S10AA, but not by VI treatment. These findings enhance the understanding of fish pre-treatment operational variables and suggest the VI potential for streamlining processes in the fish industry.

A pH Measurement of Acetic Acid-Sodium Acetate Buffer Solutions Using a pH Meter at Ambient Temperature

In article, we have reported the preparation of acetic acid-sodium acetate buffer solutions and determined its pH by using pH meter at about 25˚ C, as room temperature. In preparation of buffer solutions, firstly, we have taken 1.5 ml of glacial acetic acid into 100 ml of standard flask for making up 0.2M of acetic acid solution, and 0.64 gm of sodium acetate were dissolved into 100 ml distilled water. Then, taken 36.2 ml prepared solution of sodium acetate into 100 ml of standard flask and added 14.8 ml of prepared acetic acid to make its volume 100 ml by using distilled water, it is a buffer. In measuring the pH of prepared buffer solutions, we have been using a calibrated digital pen pH meter for quick resolution of reading with accuracy. The pH of acetic acid-acetate buffer solutions have gradually raised by adding small quantity of 5N NaOH solution into buffer sample, and adjusted pH was being to 4.7.

Ultra-Pressurized Deposition of Hydrophobic Chitosan Surface Coating on Wood for Fungal Resistance.

Fungi (Neolentinus lepideus, Nl, and Trametes versicolor, Tv) impart wood rot, leading to economic and environmental issues. To overcome this issue, toxic chemicals are commonly employed for wood preservation, impacting the environment and human health. Surface coatings based on antimicrobial chitosan (CS) of high molar mass (145 × 105 Da) were tested as wood preservation agents using an innovative strategy involving ultra-pressurizing CS solutions to deposit organic coatings on wood samples. Before coating deposition, the antifungal activity of CS in diluted acetic acid (AcOOH) solutions was evaluated against the rot fungi models Neolentinus lepideus (Nl) and Trametes versicolor (Tv). CS effectively inhibited fungal growth, particularly in solutions with concentrations equal to or higher than 0.125 mg/mL. Wood samples (Eucalyptus sp. and Pinus sp.) were then coated with CS under ultra-pressurization at 70 bar. The polymeric coating deposition on wood was confirmed through X-ray photoelectron spectroscopy (XPS), energy dispersive X-ray spectroscopy (EDS), scanning electron microscopy (SEM) images, and water contact angle measurements. Infrared spectroscopy (FTIR) spectra of the uncoated and coated samples suggested that CS does not penetrate the bulk of the wood samples due to its high molar mass but penetrates in the surface pores, leading to its impregnation in wood samples. Coated and uncoated wood samples were exposed to fungi (Tv and Nl) for 12 weeks. In vivo testing revealed that Tv and Nl fungi did not grow on wood samples coated with CS, whereas the fungi proliferated on uncoated samples. CS of high molar mass has film-forming properties, leading to a thin hydrophobic film on the wood surface (water contact angle of 118°). This effect is mainly attributed to the high molar mass of CS and the hydrogen bonding interactions established between CS chains and cellulose. This hydrophobic film prevents water interaction, resulting in a stable coating with insignificant leaching of CS after the stability test. The CS coating can offer a sustainable strategy to prevent wood degradation, overcoming the disadvantages of toxic chemicals often used as wood preservative agents.

Effect of test related factors on the degradation of cement-based materials on acetic acid exposure

Abstract Exposure of concrete to various acids can hardly be overstated due to the widespread use of concrete in the construction industry. The effect of selected factors on the degradation of ordinary Portland cement (OPC 53 grade) paste and mortar exposed to acetic acid is investigated in this paper. Various test parameters such as mass loss, loss in cross-sectional area, relative dynamic elastic modulus (RDEM), loss in flexural and compressive strength are used to assess the selected factors and the results obtained are analysed to determine the most favourable test conditions for degradation, that can be adopted for developing an accelerated test method. The factors used for the investigation are replenishment of acid solution, concentration of acid solution, ratio of surface area of specimen to volume of liquid acid solution (S/L), shape of the specimen and nature of the specimen. This paper also investigates the interrelationships among test parameters and adopts interpretation of acid consumption to assess the aggressiveness of the acid solution. It was found that renewing conditions and high concentrations of acid solution (0.5 M) indicate rapid degradation. The aggressiveness of 0.125 M acetic acid solutions in renewing conditions is about 5 times that of non-renewing conditions respectively. The rate of degradation is inversely related to S/L ratio. Cylindrical specimens have a marginal increase in degradation than prismatic specimens. It is preferable to evaluate acid attack on mortar specimens rather than paste specimens due to higher loss in cross-sectional area and relative dynamic elastic modulus (RDEM).

Glyoxal-methyl-ethylene sulfonic acid fixative enhances the fixation of cytoskeletal structures for Förster resonance energy transfer measurements.

Förster resonance energy transfer (FRET) serves as a tool for measuring protein-protein interactions using various sensor molecules. The tension sensor module relies on FRET technology. In our study, this module was inserted within the actinin molecule to measure the surface tension of the cells. Given that the decay curve of FRET efficiency correlates with surface tension increase, precise and accurate efficiency measurement becomes crucial. Among the methods of FRET measurements, FRET efficiency remains the most accurate if sample fixation is successful. However, when cells were fixed with 4% paraformaldehyde (PFA), the actinin-FRET sensor diffused across the cytoplasm; this prompted us to explore fixation method enhancements. Glyoxal fixative has been reported to improve cytoskeletal morphologies compared to PFA. However, it was not known whether glyoxal fits FRET measurements. Glyoxal necessitates an acetic acid solution for fixation; however, acidic conditions could compromise fluorescence stability. We observed that the pH working range of glyoxal fixative aligns closely with MES (methyl-ethylene sulfonic acid) Good's buffer. Initially, we switched the acidic solution for MES buffer and optimized the fixation procedure for in vitro and in vivo FRET imaging. By comparing FRET measurements on hydrogels with known stiffness to tumor nodules in mouse lung, we estimated in vivo stiffness. The estimated stiffness of cancerous tissue was harder than the reported stiffness of smooth muscle. This discovery shed lights on how cancer cells perceive environmental stiffness during metastasis.

Laboratory Comparison of Dense Medium Separation and Acid Leaching for Preconcentration of Coarse Rejects from Phosphate Washing Plant

Reverse flotation is a commonly used method for separating carbonate minerals from apatite, but its application to phosphate beneficiation coarse rejects, which are low in P2O5, is often costly due to the high collector dosages used. This study aimed to explore alternative techniques for preconcentration before flotation to improve recovery rates and reduce costs. Our investigation focused on dense medium separation and acid leaching. Dense medium separation, conducted at a cut-off density of 2.76, yielded a preconcentrate with 27% P2O5 and a recovery rate of 90%. The feed material had an initial P2O5 content of 20.52% and a particle size range of +40 µm to −4 mm. In contrast, acid leaching, employing an 8% acetic acid solution over 35 min, yielded a concentrate with 29.11% P2O5, an LOI of 8.99%, and a recovery rate of 100% from an ore fraction [400–200 µm] with an initial P2O5 content of 22.82% and an LOI of 15.78%. Furthermore, integrating flotation and leaching resulted in a concentrate with 32.27% P2O5 and a recovery rate of 98.38%. These findings suggest that combining acid leaching with flotation can enhance P2O5 recovery and reduce processing costs for low-grade phosphate ores.

All-organic transistors printed on a biodegradable and bioderived substrate for sustainable bioelectronics

Biodegradable electronics is an incipient need in order to mitigate the alarming increase of electronic waste worldwide caused by capillary penetration of electronic devices and sensors. Flexibility, solution processability, low capital expenditure, and energy-efficient processes, which are distinctive features of organic printed electronics, have to be complemented by a sustainable sourcing and end-of-life of materials employed. This requirement calls for solutions where materials, especially substrates that typically represent the largest volume, can be biodegraded in the environment with no harm, yet assuring that no precious resources are dispersed. In this work, the bioderived and biodegradable biopolymer polyhydroxybutyrate (PHB) was used as a substrate, cast from an acetic acid solution, for all-organic field effect transistors (OFETs) based on an inkjet printed polymer semiconductor. The OFETs showed small device-to-device variation, a proper current modulation with ION/IOFF of about 1.2·103, mobility values as high as 0.07 cm2/Vs in saturation regime and channel length/width normalized leakage currents in the order of nA, which remained almost unaltered also after intensive mechanical stresses upon bending and rolling. Such mechanical stability and flexibility, together with the biodegradability and bioderivation, make PHB an appealing candidate for the development of sustainable printed bioelectronics, with widespread future applications in the biomedical and food packaging sector.

Advanced, Cutting-Edge RP-HPLC Methodology for the Comprehensive Quantitative Analysis of Assay of Bictegravir, Emtricitabine, and Tenofovir Alafenamide in Co-Formulated Pharmaceutical Products.

In the current study, a simple and economic stability-indicating RP-HPLC method development and validation was carried out to estimate the bictegravir, emtricitabine and tenofovir from the pharmaceutical dosage form. 0.1M ammonium acetate in 0.5% v/v acetic acid solution and 1g of 1-octane sulfonic acid and adjustment of pH to 4.2 with dilute orthophosphoric acid done and methanol (40:60 v/v) was utilized as the mobile phase. The analysis was done using Inertsil ODS 3V (250 x 4.6 mm x 5 µm) column with column temperature kept at 30°C with an injection volume of 20 μL, flow rate of 1.0 ml/ minute and detection was carried out at 260 nm. The method was developed and it was validated according to ICH Q2 (R1) guidelines. The RT of bictegravir, emtricitabine and tenofovir were determined to be 12.23, 3.0 and 8.5 minutes, providing a reliable marker for its identification. The method was found linear from about 50 To 150% Of the target concentration of bictegravir emtricitabine and tenofovir with of 0.999. Significant degradation was observed in acidic, basic and peroxide stress conditions. Hence, it can be concluded that tablets are sensitive to acidic, basic and oxidation stress conditions. RSD for the peak area responses of emtricitabine, 0.03 and 0.03, respectively, indicating that the system is precise. The testing procedure was accurate from about 50 to 150%. Of the target concentration of emtricitabine, tenofovir alafenamide and bictegravir. The method was robust In relation to flow variation, column oven temperature variation, mobile phase variation and pH variation. In conclusion, our proposed RP-HPLC method provides a sensitive, accurate, and precise means of analyzing emtricitabine, tenofovir alafenamide and bictegravir from pharmaceutical dosage forms.

Simultaneous viscoelasticity and sprayability in antimicrobial acetic acid-alginate fluid gels

Acetic acid is a promising alternative to antibiotics for topical applications, particularly burn wounds, however its site specificity and retention are impaired by poor material properties. In this study, acetic acid was investigated as both the gelling agent and antimicrobial active in alginate fluid gels. The formed microstructure was found to be directly dependent on acetic acid concentration, leading to highly tuneable material properties. At clinically relevant concentrations of 2.5–5 % acetic acid, the fluid gels were elastically dominated at rest, with viscosities up to 7 orders of magnitude greater than acetic acid alone. These material properties imparted long term surface retention and microparticle barrier function, not seen with either acetic acid or alginate solutions. Most notably, sprayability was enhanced simultaneously with the increased viscosity and elasticity due to the introduction of a discretised microstructure, leading to a remarkable tenfold increase in spray coverage. Formulation was found not to inhibit antimicrobial activity, despite the less acidic pH, with common burn wound pathogens Staphylococcus aureus and Pseudomonas aeruginosa being equally susceptible to the fluid gels as to acetic acid solutions.

Synthesis and structural characterization of new chitosan-thiamine hydrochloride molecular complexes

Chitosan is one of the natural cationic polymers used for drug delivery due to its unique properties as an antimicrobial and antioxidant agent. In this work, three new molecular complexes were obtained by mechanically grinding a mixture of chitosan and thiamine hydrochloride in weight ratios of 4:1, 3:2, and 1:1, with a few drops of acetic acid and sodium citrate solutions. Complementary analyses, including X-ray powder diffraction, differential thermal analyses, thermogravimetric analyses, Fourier transform infrared spectroscopy, and CP/MAS 13C NMR, were performed to characterize the new molecular complexes. X-ray diffraction revealed the transformation of chitosan from a semi-crystalline to an amorphous state after mechanochemical grinding. Infrared spectroscopy showed changes in the vibrations of the functional groups CO, OH, and NH in the structure of the developed compounds, indicating the interconnection of the components. Solid-state nuclear magnetic resonance spectroscopy recorded shifts of the resonance lines present in the ball-milled samples, compared to the initial compounds, along with the appearance of new lines, supporting the formation of chitosan-thiamine hydrochloride complexes. Thermal analyses confirmed the successful development of new molecular complexes by the appearance of two new exothermic signals at lower temperatures than those observed for chitosan.

Investigation of acid exposure duration on migration behavior of sodium borosilicate glass-ceramic coatings

This study investigates the migration behavior of Na2O-B2O3-SiO2 glass-ceramic coatings under different exposure durations. Sinter-crystallization at 830 °C for 4.5 min transforms the glass into a crystalline phase. Coatings were immersed in 3% acetic acid solutions for durations ranging from 15 to 960 min. Chemical migration was measured using ICP-MS analysis, while SEM and surface profilometry assessed surface morphology and roughness. Coatings remained compliant with ISO 4531:2022 food-contact standard, even after 960 min. Dissolution of alkaline network modifiers initially increased roughness, which then returned to the initial value. This research provides insights into the stability and applicability of glass-ceramic coatings for long-term use in food-contact surfaces, contributing to the field of surface coatings and food safety.

Green and Efficient Syntheses of a Series of Imine-Connected Covalent Organic Frameworks in Acetic Acid Solution

Green and Efficient Syntheses of a Series of Imine-Connected Covalent Organic Frameworks in Acetic Acid Solution

Properties of chitosan films modified with TiO2 nanoparticles promising as biodegradable food packaging

Abstract The structure, tensile strength and thermo-physical properties of chitosan films reinforced by TiO2 nanoparticles and obtained from aqueous solutions of various acids - hydrochloric acid, acetic acid, and lactic acid - were investigated. The TiO2 nanoparticles concentration was from 0.5 to 10 wt.% relative to the chitosan weight. The tensile strengths of all chitosan films prepared from aqueous solutions of acetic acid and hydrochloric acid containing TiO2 nanoparticles were greater than 80 MPa, while this characteristic for initial chitosan was approximately 35 MPa. The highest tensile strength was 127 MPa with an elongation of 13% was found for samples with TiO2 concentration 0.5 wt.% and obtained using acetic acid. These effects can be attributed to changes in the film structure when TiO2 small amount was added to it which was confirmed by IR-spectroscopy, X-ray diffraction analysis, scanning electron microscopy and atomic force microscopy. A glass transition temperature increasing of the samples were determined in the TiO2 presence. Moreover, the films exhibited antibacterial activity against Staphylococcus aureus and were able to biodegrade.

Change of Cerebral Hemodynamic Signals during the Process of Swallowing Water, Acetic Acid Solution and Salt Solution in Healthy Adults: An fNIRS Study.

The aim of this preliminary study was to investigate the similarities and differences in cortical activation patterns during the swallowing of water, acetic acid solution and salt solution in healthy adults using functional near-infrared spectroscopy (fNIRS). Eighteen right-handed healthy adults were recruited and fNIRS was used to measure changes in concentrations of oxygenated hemoglobin (HbO2) and deoxygenated hemoglobin (HbR) in 35 channels during the swallowing of water, acetic acid solution and salt solution. The task-based experiment used a block-design in which participants alternated between resting blocks of 30 s and task blocks (swallowing water, acetic acid solution, or salt solution) of 30 s, repeated six times. Participants remained still during the resting blocks and performed a swallowing action every 6 s during the task blocks. Data preprocessing was conducted using NirSpark software and statistical analyses were performed using either one-sample or paired t-tests to compare differences in cortical activation in healthy participants between swallowing a water and acetic acid solution, as well as swallowing a water and salt solution. Compared to the resting state, nine brain regions, including primary somatosensory cortex (S1), primary motor cortex (M1), dorsolateral prefrontal cortex (DLPFC), Wernicke's area, premotor cortex (PMC), supplementary motor area (SMA), inferior frontal cortex (IFC), orbitofrontal cortex (OFC) and frontopolar area, were commonly activated during the process of swallowing water, acetic acid solution, and salt solution. The DLPFC, Broca's area, PMC and SMA showed higher activation levels during the swallowing of acetic acid solution when compared to swallowing water, with statistically significant differences (p < 0.05). The frontopolar area and OFC exhibited higher activation during the swallowing of salt solution when compared to water, also with statistically significant differences (p < 0.05). Multiple brain regions were activated during the swallowing of water, acetic acid solution and salt solution in healthy adults. Moreover, swallowing acetic acid solution leads to stronger activation of DLPFC, Broca's area, PMC and SMA, while swallowing salt solution leads to stronger activation of the frontopolar area and OFC.

Fabrication and Characterization of Polycaprolactone-Baghdadite Nanofibers by Electrospinning Method for Tissue Engineering Applications.

This work investigates the essential constituents, production methods, and properties of polycaprolactone (PCL) and Baghdadite fibrous scaffolds. In this research, electrospinning was used to produce fiber ropes. In this study, the Baghdadite powder was synthesized using the sol-gel method and incorporated into PCL's polymeric matrix in formic acid and acetic acid solvents. The present work examined PCL-Baghdadite fibrous scaffolds at 1%, 3%, and 5 wt% for morphology, fiber diameter size, hydrophilicity, porosity, mechanical properties, degradability, and bioactivity. The introduction of Baghdadite nanopowder into pure PCL scaffolds reduced fiber diameter. The wetting angle decreased when Baghdadite nanopowder was added to fibrous scaffolds. Pure PCL reduced the wetting angle from 93.20° to 70.53°. Fibrous PCL scaffolds with Baghdadite nanopowder have better mechanical characteristics. The tensile strength of pure PCL fibers was determined at 2.08 ± 0.2 MPa, which was enhanced by up to 3 wt% by adding Baghdadite nanopowder. Fiber elasticity increased with tensile strength. Baghdadite at a 5% weight percentage reduced failure strain percentage. Fibers with more Baghdadite nanopowder biodegrade faster. Adding Baghdadite ceramic nanoparticles resulted in increased bioactivity and caused scaffolds to generate hydroxyapatite. The results show that Baghdadite PCL-3 wt% fibers have promising shape, diameter, and mechanical qualities. After 24 h, L-929 fibroblast cell viability was greater in the scaffold with 3% Baghdadite weight compared to the pure PCL. PCL-3 wt% Baghdadite fibers generated hydroxyapatite on the surface and degraded well. Based on the above findings, PCL fibers having 3 wt% of Baghdadite are the best sample for tissue engineering applications that heal flaws.

Efficient removal of Cr(VI) from contaminated kaolin and anolyte by electrokinetic remediation with foamed iron anode electrode and acetic acid electrolyte.

Combined electrokinetic remediation employing reducing agents represents an extensively utilized approach for the remediation of hexavalent chromium (Cr(VI))-contaminated soil. In this investigation, electrokinetic remediation of artificially contaminated kaolin was conducted utilizing a separate circulation system for the anolyte, with a 0.5M solution of acetic acid (HAc) as the electrolyte and foamed iron serving as the anode. The experimental outcomes demonstrated that employing HAc as the electrolyte enhances the electromigration of Cr(VI) and establishes an acidic milieu conducive to the reduction of Cr(VI) by foamed iron, thereby facilitating the rapid reduction of Cr(VI) accumulated in the anolyte through electrokinetic remediation. In the self-prepared contaminated kaolin, the initial concentration of Cr(VI) was 820.26mg/L. Following the remediation process under optimal experimental conditions, the concentration was significantly reduced to 11.6mg/L, achieving a removal efficiency of Cr(VI) in the soil of 98.59%. In the optimal experimental setup, the Cr(VI) concentration in the anolyte was reduced to 0.05mg/L, which is below the EPA's Safe Drinking Water Act standard for Cr(VI) content of 0.1mg/L. The removal mechanism of Cr(VI) from the electrolyte primarily involves reduction, precipitation, and co-precipitation, with the foamed iron playing a predominant role. HAc and foamed iron exhibit a synergistic effect. The findings of this study substantiate that the integration of foamed iron with HAc is efficacious for the electrokinetic remediation of soil contaminated with Cr(VI).

Intrinsic promotion mechanism of calcium oxide on ketone production during catalytic fast pyrolysis of biomass via experiment and density functional theory simulation

CaO modified with acetic acid solution or sodium hydroxide (H-CaO/OH-CaO) was used to explore the relationship between the physical and chemical properties of CaO and the components of bio-oil during the pyrolysis of rice straw (RS) and model compounds via experiment and density functional theory(DFT) simulation. The results showed that the modification changed the properties of CaO, and thus the catalytic performance on production of bio-oil components. H-CaO with the larger number of strong basic sites (1.10 ∼ 2 times than commercial CaO) and the longer Ca-O bond length showed the better selectivity and performance on formation of ketones (the maximum relative content in bio-oil reached 43 %). The conversion pathway of cellulose/hemicellulose was changed by H-CaO, which promoted the formation of ketones. The easier combining of H-CaO with the pyrolysis primary products due to the longer Ca-O bond was the key to its better performance.

2D hydrogen bonded organic framework (2D-HOF) in benzodioxane-coupled-pyridine as a charge carrier: Synthesis, structural, quantum computational investigation

This research presents a comprehensive investigation into the synthesis, structural features, and charge carrier properties of a novel 2D Hydrogen-Bonded Organic Framework (2D-HOF) formed by Benzodioxane-Coupled-Pyridine. The synthesis involves the reaction of 2,3-dihydrobenzo[b][1,4]dioxin-6-carbaldehyde with pyridine-2-carbohydrazide in the presence of acetic acid and ethanol solvent, leading to the formation of (E)-2-(2-((2,3-dihydrobenzo[b][1,4]dioxin-6-yl)methylene)hydrazinyl)pyridine (DDMP). Single crystal X-ray diffraction analysis reveals the monoclinic crystal system with the P21/n space group, showcasing a non-planar structure due to a distinctive twisting motion in the dioxane ring. The crystal packing is governed by a complex network of intermolecular interactions, including hydrogen bonds, short contacts, and π-stacking, ultimately forming a stable 2D-HOF. Hirshfeld Surface (HS) analysis provides insights into key interactions, emphasizing the significance of hydrogen bonding, short contacts, and stacking interactions in molecular packing. The 2D fingerprint (FP) plots quantitatively highlight crucial interatomic contacts, with hydrogen bonding, CH…H, and O…H interactions dominating. Molecular Electrostatic Potential (MEP) analysis reveals potential sites for electrophilic and nucleophilic attacks, aiding in predicting reactive sites and charge carrier behavior. Energy framework analysis sheds light on the pairwise interaction energies within the crystal structure, emphasizing the role of dispersive forces in stabilizing the crystal lattice. Density functional theory calculations indicate the molecule's charge transfer capabilities, suggesting its suitability for applications such as batteries, supercapacitors, and solar cells. Additionally, global reactivity parameters suggest that the 2D HOF material has electron and proton conduction capabilities, making it versatile for various applications. Atoms-in-molecules (AIM) topology analysis, particularly non-covalent interaction (NCI) analysis, provides a detailed understanding of intra and intermolecular interactions, highlighting hydrogen bonding and π…π interactions. H-bond binding energy analysis confirms the non-covalent nature of identified interactions, emphasizing their strength and significance.