Solvents Chloroform Research Articles

Exploring the ON/OFF nonlinear optical (NLO) response in tetracene-based chromophores: A DFT study on solvent and frequency-dependent NLO properties for switching applications

Tetracene-based nonlinear optical (NLO) materials are an ambient field of interest in optoelectronic technology. Inspired by this material, we theoretically designed D-D-A framework molecules (ZO and ZO-1 to ZO-16) with auxiliary donor and acceptor screening of solo tetracene linear surface and investigated their reactivity, electrical properties, solvent-dependent optical and ON/OFF NLO properties utilizing DFT simulations. The CPCM and IEFPCM model is used to examine how entire spectrum of medium polarity, ranging from less polar to more polar solvents (chloroform (ε = 4.71) < tetrahydrofuran (ε = 7.43) < DMSO (ε = 46.83 < water (ε = 78.36)) affect the optical absorption and NLO characteristics (βtot, αtot, and μtot) of suggested compounds (ZO and ZO-1 to ZO-16). Furthermore, natural bond orbital analysis (NBO) and topological analysis (MEP, ELF, and LOL) were used to explain the NLO results. Regarding the charge transfer robustness, ZO-9, a promising tetracene derivative, is identified as an appealing second-order NLO candidate, with the lowest energy gap (1.642 eV) and largest λmax (546.692 nm) among all investigated derivatives. Moreover, the solvent-dependent optical absorption spectrum shows that polar solvent (THF) alleviates the λmax from 273.081 nm to 707.511 nm in ZO-11. Similarly, solvent also influences the NLO properties in all designed compounds, especially in ZO-9, which displayed giant βtotal = 7.244 × 105 in chloroform, 8.640 × 105 in THF, 1.153 × 106 in DMSO, and 1.180 × 106 in water as well as in gas (1.993 × 105). Additionally, the results of the second harmonic generation (SHG) β(−2ω, ω, ω) and the electro-optical Pockels effect (EOPE) β(−ω,ω,0) computed at the frequencies of ω = 1064 nm (0.0428 au) and ω = 532 nm (0.0856 au) validates that all tetracene based derivatives are excellent NLO candidates for laser working condition and switching applications.

Synthesis, structural analysis, and molecular docking of a novel 1,3,4-thiadiazole derivative: An experimental and molecular modeling studies

This study reports on the synthesis and characterization of a new thiadiazole derivative, (E)-N-(5-(2-nitrostyryl) -4-acetyl -4,5-dihydro -1,3,4-thiadiazol -2-yl) -N-phenylacetamide (ETDZ). The crystal structure was determined by single-crystal X-ray diffraction. ETDZ belongs to the monoclinic I2/a space group. The contribution of intermolecular interactions was assessed by Hirshfeld surface analysis and fingerprint plots. FT-IR, UV–Vis, and NMR (1H and 13C) techniques were used for spectroscopic characterization. The 1H and 13C NMR spectra were recorded in CDCl3 solvent. Density functional theory, employing the B3LYP functional and 6–311G(d,p) basis set in chloroform solvent, was used to calculate the structural and spectroscopic parameters of the molecule in the ground state. The vibrational wavenumbers were calculated and compared with the experimental FT-IR spectrum using the scaled quantum mechanics method. Isotropic chemical shifts were calculated using the Gauge invariant atomic orbital method. The calculated NMR chemical shifts and absorption wavelengths were compared with the experimental values, indicating good results from the DFT and TD-DFT methods. To get more information about charge transfer within the molecule, electronic properties such as HOMO and LUMO energies were studied using the DFT approach. The molecular electrostatic potential, frontier molecular orbital analysis, energy band gap, density of state, global chemical reactivity descriptors, and some thermodynamic functions were also calculated. Reduced density gradient and atom-in-molecule analysis were performed to investigate inter- and intra-non-covalent interactions. Molecular docking was carried out with the Eg5 kinesin protein, confirming the biological assets of the ETDZ ligand as a mitochondria disease and cancer agent.

Photophysical, cyclic voltammetry, electron paramagnetic resonance, X-ray molecular structure, DFT calculations and molecular docking study of a new Mn(III) metalloporphyrin

Herein, we have presented a new manganese(III) metalloporphyrin, named, based on the X-ray molecular structure, the bis(4-dimethylaminopyridine)[meso‑tetra(para-chlorophenyl)porphyrinato]manganese(III) triflate 1.56 chloroform solvate 0.22 n-hexane solvate 0.22 hydrate with the following formula:[MnIII(TClPP)(DMAP)2](SO3CF3)·0.22(C6H14)·1.56(CHCl3)·0.22(H2O) (complex I).This coordination compound was characterized by FT-IR and cyclic voltammetry. The dichloromethane solution UV/Vis spectrum of I is typical of a Mn(III) high-spin (S = 2) porphyrin complex with a redshifted Soret band with λmax value of 487 nm. The single crystal X-diffraction technique was used to determine the molecular structure of our new Mn(III) bis(DMAP) porphyrin complex. Electron paramagnetic resonance (EPR) spectroscopy confirms that this new 3d4 Mn(III) metalloporphyrin (a non-Kramers system) in solid state is high-spin (S = 2). DFT/TD-DFT calculations on complex I were investigated, including (i) the molecular structure optimization using the DFT/B3LYP-D3/LanL2DZ level of theory, (ii) the frontier molecular orbital calculations and the deduction of the global indices of activities, (iii) the molecular electronic potential analysis (MEP), and (iv) the QTAIM and NCI-RDG analyses. Furthermore, complex I was tested against diverse amino acids of the selected Bcl-2 proteins using docking calculations.

Solvent polarity dependent photo-induced excited state intramolecular proton transfer for triphenylamine centered bis unsymmetrical azine (TPOV): A computational study

The exquisite, regulated characteristics of triphenylamine (TPA) derivatives have served as a profound inspiration in the photochemical field. Herein, the novel TPA-centered bis unsymmetrical azine (i.e., 3-methoxysalicylaldehyde substituted 4-((E)-hydrazonomethyl)-N-(4-((E)-hydrazonomethyl)phenyl)-N-phenylaniline (TPOV)) is investigated regarding its photo-induced behaviors and excited state intramolecular proton transfer (ESIPT) mechanisms. Solvent polar-dependent hydrogen bonding interactions and charge recombination, which is induced by photoexcitation, can greatly promote the ESIPT reactions of the TPOV chemosensor. In order to unveil the detailed excited state reaction mechanism, we theoretically construct the S0-state and S1-state of potential energy surfaces (PESs). Based on the S1-state PESs for TPOV in toluene, chloroform, and acetonitrile solvents, we unveil the single ESIPT reaction of TPOV that happens along with alternative dual intramolecular hydrogen bonds (O1-H2···N3 and O4-H5···N6). The solvent polarity-regulated excited state might clear the path for the creation of innovative luminescent materials.

Self-organizing maps for exploration and classification of nuclear magnetic resonance spectra for untargeted metabolomics of breast cancer

Metabolomics has emerged as a powerful tool for identifying biomarkers of disease, and nuclear magnetic resonance (NMR) spectroscopy allows for the simultaneous detection of a wide range of metabolites. However, due to complex interactions within metabolic networks, metabolites often exhibit high correlation and collinearity. To address this challenge, self-organizing maps (SOMs) of Kohonen maps and counter propagation-artificial neural networks (CP-ANN) were employed in this study to model proton nuclear magnetic resonance spectroscopic (1HNMR) data from control samples and breast cancer (BC) patients. Blood serum samples from a control group (n=24) and BC patients (n=18) were used to extract metabolites using methanol and chloroform solvents in optimum extraction conditions. The 1HNMR data was preprocessed by performing phase, baseline, and shift corrections. Subsequently, the preprocessed data was modeled using Kohonen network as an unsupervised technique and CP-ANN as a supervised technique. In this regard, the model built with CP-ANN successfully distinguished between the two classes with an accuracy of 100 % for both group and sensitivity of 96 % and 100 % for control group and BC patients, respectively. Additionally, CP-ANN algorithm demonstrated predictive capabilities by accurately classifying test samples with 90 % sensitivity, 98 % specificity, and 96 % accuracy for control group and 100 % sensitivity, 90 % specificity, and 96 % accuracy for BC patients. Furthermore, analysis of the resulting topological map revealed 14 significant variables (biomarkers) such as sarcosine, lysine, trehalose, tryptophan, and betaine that effectively differentiated between healthy individuals and BC patients.

Preparation of Oil Palm Leaves Ash-Supported Titania for the Elimination of Safranin-O Dye in Water

ABSTACT. The objective of this study was to develop an approach for incorporating titanium oxide or titania into oil palm leaves ash (OPLA) using a simple procedure. The study process comprised the mixing of oil palm leaves (OPL) powder and titanium tetraisopropoxide in chloroform solvent, followed by the elimination of the solvent to obtain a solid residue. Subsequently, the residue obtained was calcined at 500 °C for 5 hours, leading to the production of a yellow-light powder. The results of product characterization using X-ray diffraction (XRD) and scanning electron microscopy analysis showed the presence of titanium oxide in OPLA. In addition, the wide diffractogram detected in XRD analysis revealed the presence of a silica peak. The un-sharp peaks in the regions of 25.6°, 38.2°, 47.9°, 54.5°, and 62.9° showed that the TiO2 particles were pure anatase, and no peaks of other TiO2-anatase phases were detected. Analysis using SEM showed that the surface of the material obtained was irregular and tended to have a hollow shape, while energy dispersive X-ray analysis revealed a SiO2 content of approximately 73%. However, the titanium element or titania was not detected possibly due to its small concentration. The material obtained also had a good catalytic activity for safranin-O dye elimination under sunlight irradiation, which served as the activation energy source. Based on these findings, the use of OPLA (a side product of oil palm plantations) could be evaluated economically due to its effective role in the catalytic process despite the addition of a small amount of titania catalyst. Keywords: Oil palm leaves ash, titania, safranin-O, sunlight irradiation.

Chemical composition of organic extracts of Phyla nodiflora L. in Syria by GC-MS

IntroductionPhyla nodiflora L. is a perennial herbaceous plant belonging to the Verbenaceae family. It is widely used as an herbal drink to treat many diseases. It has antioxidant, antifungal and anti-inflammatory properties. In traditional medicine, it is used to treat skin infections. However, there is little information on the chemical composition of organic plant extracts. Therefore, the aim of this study was to determine the chemical composition of organic extracts of P. nodiflora L. MethodsIn this study, organic extracts were prepared using a continuous Soxhlet extractor and four different solvents with increasing polarity from nonpolar to polar solvents (petroleum ether, chloroform, ethyl acetate, and isopropanol) to ensure the possibility of extracting a wide range of compounds. GC‒MS analysis was performed to determine the chemical constituents of the organic extracts. ResultsNineteen compounds were identified in the petroleum ether (Et) extract, 14 in the chloroform (Ch) extract, 18 in the ethyl acetate (Ea) extract and 15 in the isopropanol (Is) extract. The most important compounds in the Et extract were 1,1-diethoxyethane (33.9 %) and nonadecane (19.9 %). The most important compound in the Ch extract was octacosane (37.4 %). The most important compounds in the Ea extract were 3-hydroxy-dodecanoic acid (17.7 %) and geranyl isovalerate (15.5 %). The most important compound in the Is extract was behenic acid alcohol (18.6 %). The chemical structures of the major compounds were confirmed by mass spectrometry by studying their fragmentation mechanism and comparing the molecular weights of the resulting fragments with the molecular weights of the peaks present in each mass spectrum. ConclusionsThe results of this study show that the dominant compounds in nonpolar extracts (petroleum ether and chloroform) are hydrocarbons, ethers, epoxides, and silicon compounds, while the dominant compounds in moderately polar extracts (ethyl acetate and isopropanol) are alcohols, carbonyl compounds, and oxygenated terpenes.

Superhydrophobic octadecylamine-modified MIL-101(Cr)@polyurethane sponge composite as an oils/organic solvents sorption material

The pollution due to oil spills causes diverse problems such as water pollution, destruction of habitats, and health issues. An easy process to solve this problem is fabricating hydrophobic sorbents. Metal-organic frameworks (MOFs)@polyurethane (PU) sponges in 3D structures are promising candidates to remove pollutants through sorption due to their intrinsic characteristics of MOFs and PU sponges, including porosity, low density, and mechanical strength. In this research, some novel MOFs@PU sponges were fabricated by incorporating MIL-101(Cr) or octadecylamine (ODA)-modified MIL-101(Cr), m-MIL-101(Cr), into PU sponges using PDMS (polydimethylsiloxane) as an adhesive agent. The prepared materials were investigated by various techniques including Fourier transform infrared (FT-IR), x-ray diffraction (XRD), scanning electron microscope (SEM), energy dispersive x-ray (EDS) mapping, water contact angle (WCA), and BET (Brunauer–Emmett–Teller) analyses. The WCA increased from 106.36° for the pristine PU to 145.06° and 157.98° for the as-prepared MIL-101(Cr)@PU and m-MIL-101(Cr)@PU, respectively. The uptake efficiency of the as-obtained sorbents for some oils (olive oil, sesame oil, sunflower oil, hydraulic oil, and diesel) and organic solvents (toluene, dichloromethane, ethyl acetate, chloroform, and n-hexane), as well as the ability of the m-MIL-101(Cr)@PU sponge for separation of diesel oil, chloroform, and toluene from water, were studied. The maximum sorption capacity was 79.83 g g−1 and 97.50 g g−1 for sesame oil and chloroform, respectively, using m-MIL-101(Cr)@PU as sorbent, which was higher than the efficiency of the pristine PU adsorbent. Additionally, the m-MIL-101(Cr)@PU sponge composite exhibited proper reusability of up to 7 cycles (∼52.88 g g−1). Overall, the as-obtained m-MIL-101(Cr)@PU sorbent exhibits promising potential to uptake oil and organic solvent contaminants.

Phytochemical estimation, evaluation of antioxidant, anti-inflammatory and antidiabetic activity of three different solvent extracts of Croton joufra leaves: A medicinal plant of Assam, India

Abstract BACKGROUND: The ancient medicinal herb known as croton joufra, which originated in northeastern India, is still used today in folk medicine to treat a wide range of illnesses. Phytochemicals are naturally occurring active compounds found in plants that provide various biological activities in humans and animals. METHODS: Soxhlet extraction was used to prepare extracts of three different solvents (chloroform, methanol, and 50% ethanol). Total alkaloid and total tannin were calculated using the simple titrimetric method. Folin and Ciocalteu’s colorimetric method was used to estimate the total phenol content. In vitro antioxidant activity was evaluated using three different methods: DPPH free radical scavenging assay, hydrogen peroxide scavenging assay, and ABTS radical scavenging assay. Heat-induced bovine serum albumin (BSA) denaturation assay was used for evaluating in vitro anti-inflammatory activity. In vitro antidiabetic activity was determined by alpha-amylase inhibition assay. RESULTS: Among these three solvent extracts, a high amount of yield was found in the hydroalcoholic extract. Based on the qualitative and quantitative tests of plant extracts, it was shown that hydroalcoholic extracts contained a higher amount of alkaloids (162.33 ± 0.96 mg/g of dry extract), phenols (205.30 ± 0.95 mg/g of dry extract of gallic acid equivalent), and tannins (214.50 ± 0.95mg/g of dry extract) compared to chloroform and methanolic extract. Among these three extracts, the hydroalcoholic extract and methanolic extract have better antioxidant, anti-inflammatory, and antidiabetic activities than standard drugs such as ascorbic acid, aspirin, and metformin. CONCLUSION: From the results of the experiment, it was concluded that among these three solvent extracts, the hydroalcoholic (50% ethanol) extract contains substantial amounts of secondary metabolites such as alkaloids, phenols, and tannins. The hydroalcoholic extract also has promising pharmacological properties. So the hydroalcoholic extract of Croton joufra leaves may be used as a raw material for drug development.

Evaluation of Phytochemical Constituents and Antimicrobial Activity of Calotropis procera Root Extract against some Pathogenic Microorganisms in Yola, Adamawa State, Nigeria

Study’s Novelty/Excerpt This study evaluates the antimicrobial potential of Calotropis procera root extracts, traditionally used in Nigerian medicine, by scientifically validating their therapeutic properties. The research identified various phytochemical constituents, including tannin, saponin, alkaloids, phenolics, flavonoids, and reducing sugars, with terpenoids uniquely present in the aqueous extract. The significant antimicrobial activity observed, particularly with the chloroform extract showing the largest inhibition zone against Staphylococcus aureus, underscores the potential of C. procera roots as a rich source of bioactive compounds for developing alternative treatments for infectious diseases. Full Abstract Calotropis procera has been traditionally used for medicinal purposes in Nigeria, with various parts of the plant utilized by traditional healers without scientific validation of their therapeutic properties. Therefore, this study sought to assess the phytochemical constituents and antimicrobial efficacy of root extracts from C. procera against pathogenic microorganisms. The extraction of C. procera roots was carried out using aqueous, chloroform, and n-hexane solvents, and the qualitative analysis of the phytochemical constituents was conducted following standard procedures. The antimicrobial activity of the extracts was evaluated against Staphylococcus aureus, Salmonella typhi, Klebsiella pneumoniae, Candida albicans, and Aspergillus flavus through the agar well diffusion method. Phytochemical screening identified the presence of tannin, saponin, alkaloids, phenolics, flavonoids, and reducing sugars in all extracts, with terpenoids exclusively found in the aqueous extract and cardiac glycosides absent in all extracts. The extracts demonstrated significant antimicrobial activity against all tested pathogens, with the chloroform extract exhibiting the largest inhibition zone (23.50±0.38 mm) against S. aureus, while the n-hexane extract displayed the smallest inhibition zone (6.38±0.52 mm) against A. flavus. Minimum inhibitory concentration (MIC) values were determined as 25 mg/ml for the chloroform extract against S. aureus and S. typhi, and 50 mg/ml for both aqueous and n-hexane extracts against K. pneumoniae and C. albicans. The minimum bactericidal concentration (MBC) was established at 100 mg/ml for S. aureus, S. typhi, and all extracts. The root extracts of C. procera exhibited promising antimicrobial effects against S. aureus and S. typhi, indicating its potential as a rich source of bioactive compounds and a viable alternative to antibiotics for treating infectious diseases.

Comparative analysis of Nigella sativa L. oil extraction processes: impacts on chemical composition, antioxidant and antimicrobial properties

ABSTRACT This work intended to study differences in oil yield and co-extraction of antioxidant and antibacterial compounds of Nigella sativa L. seed oil as a function of two main extraction processes: mechanical pressing and solvent extraction, including hexane and chloroform. Next, we studied such oils’ chemical composition and antioxidant and antibacterial activities. Notably, the chemical cartelization was conducted by use of HPLC. The antioxidant activity of the oils was assessed using DPPH, TAC, and FRAP assays. Antimicrobial activity was investigated against bacteria and fungi with clinical importanceT. HPLC-DAD analysis identified some bioactive compounds in the oils, including thymoquinone, carvacrol, and gallic acid. Results showed that oils extracted by different methods exhibit varying levels of antioxidant activity, with a higher concentration of antioxidant compounds in chloroform-extracted oils. Antimicrobial tests revealed significant inhibitory effects of the studied oils on the growth of bacteria and fungi. In conclusion, this research has made it possible to characterize the oils extracted from Nigella sativa L. Seeds by determining their chemical composition and biological properties, notably their antioxidant, antibacterial, and antifungal activity. These results contribute to a better understanding of the potential benefits of these oils for human health and open up exciting prospects for their use in various fields, notably as food additives and therapeutic agents.

Green Synthesis of Carbon Aerogel from Rose Apple (Syzygium jambos) for Ciprofloxacin, Diesel Oil, Organic Solvents Adsorption, and Electrochemical Properties

AbstractThe ascribed work suggests a fabrication pathway of carbon aerogel material from the rose apple (Syzygium jambos) fruit (RACA), in which a hydrothermal step, followed by a calcination process under various temperatures from 600 to 900 °C was carried out. RACA were characterized via multiple methods to briefly determine the optimal calcination temperature for the application, revealing that the temperature of 700 °C provided an intermediate deconstruction effect to form the amorphous structure and amplified the surface area. Whence, the materials were assessed for the adsorption capacities towards diesel oil which provided a capacity of approximately 35 g/g, although the adsorption capacity decreased slightly after 5 cycles of recovery and reuse. Furthermore, RACA‐700 exhibits high adsorption capacity of organic solvents (toluene, cyclohexane, butanol, hexane, and chloroform) and the ciprofloxacin antibiotic. Besides, the utilization of the fabricated carbon aerogel in the supercapacitor was also investigated. The obtained results elucidate the highest specific capacitance of 61.20 F/g, corresponding with the lowest resistance of 195.6 Ω, which indicates the ability to maintain capacitance after 5000 cycles and still retain 60 % efficiency, thereby signifying the potential application of carbon aerogel in sustainable material construction.

Nutrient, Phytonutrient Composition, and Antioxidant Activity Analysis of Fresh and Cabinet Dried Coconut (Cocos nucifera L.) Inflorescence

Background: Lately manufactories with medicinal properties play an important part in food and medicinal diligence for their capacities on disease prevention and treatment. Phytonutrients and antioxidant are the naturally occurring compounds found in the plant materials which has positive effects to avoid the oxidative stress-related diseases like cancer, cardiovascular disease, and diabetes. Antioxidant protects cells from the damage caused by the free radicals and to slow down or prevent oxidation of the other molecules. Antioxidants are extremely important in many plant base foods. Coconut (Cocos nucifera L.) inflorescence are rich in Phytonutrients and antioxidants. Nutrient are compound in the food which provide energy that facilitates repair, growth and also helps to carry out different life processes. They can help in reducing the risk of diseases and improves overall health. Hence for the objectives of the present study is to determine the nutrient composition and to estimate the phytonutrients and to analyse the antioxidant activity of fresh and the cabinet dry (45℃for 24h) Cocos nucifera (L.) inflorescence. Methods and Results: Nutrients such as carbohydrate (0.23g,0.19g), protein (24.7g,21.5g), fibre (11%,34.3%), iron(0.115mg,0.135), vitamin-C (0.01mcg,0.0062mcg), calcium (2.8mg,1.6mg) were analyzed by the AOAC method. The Preliminary qualitative phytonutrient analysis was carried out by the standard methodology with extraction of the plant material through the maceration process to identify the secondary metabolites like alkaloids, flavonoids, quinons, phenol, saponin, tannin, terpenoids and steroids in various solvents of aqueous, ethanol, methanol, acetone, petroleum ether and chloroform. Antioxidant activity were analyzed by the DPPH method. Conclusion: Cabinet dried sample have a better profile of the phytonutrients and antioxidant activity compared to fresh sample. So it is better to utilize cabinet dried sample in product development and supplementation of Cocos nucifera (L.) inflorescence.

Tailoring of ionic imprinted polymer-based polyeugenol as a selective adsorbent of Fe(III) ions

ABSTRACT An imprinted polymer has been successfully synthesized using polyeugenol and polyethylene glycol dimethacrylate (PEGDMA) crosslinker for selective adsorption of Fe3+ ions. The synthesized imprinted polymer is milled to obtain a polymer with high adsorption performance. This work aims to determine the effect of milling on ionic imprinted polymer (IIP) and non-ionic imprinted polymer (NIP) as selective adsorbents of Fe3+ ion against competing metal ions. Adsorbent synthesis was carried out by adding polyeugenol with the crosslinking agent ethylene glycol dimethacrylate (EGDMA) in chloroform solvent and with the initiator 2,2’-Azobis(2-methyl propionitrile) (AIBN). IIP and NIP were used as adsorbents in the adsorption selectivity test of Fe3+ on the binary metals Fe3+/Cu2+, Fe3+/Zn2+, Fe3+/Ag+, and Fe3+/Cd2+. SEM (Scanning Electron Microscope) shows a more identical and smaller particle surface morphology in the milled IIP. Surface area analysis using the BET method (Brunauer-Emmett-Teller) showed an increase in the surface area of IIP after milling treatment. The adsorption capacity and selectivity of Fe3+ metal ions on milled IIP were greater than that of IIP. The selectivity of Fe3+ adsorption is greater in the binary metal ion mixture Fe3+/Cu2+ and Fe3+/Zn2+ than in the Fe3+/Cd2+ and Fe3+/Ag+ solutions.

Processing the Interlayer and Optimizing the Active Layer by One-Step Dissolution Compensation in Organic Solar Cells.

Optimized morphology of the active layer and electrode interface is critical for obtaining high-performance organic solar cells. However, achieving this typically involves a multifaceted, sequential process that renders outcomes unpredictable. Here, by exploiting the dissolution compensation, we propose a one-step method that integrates interlayer fabrication and a controllable morphology optimization. Taking an "out of the box" approach, we incorporate the good solvent of the active layer into the interlayer solution to act as dissolution compensation, breaking the orthogonal solvent principles to allow the morphology of the active layer to evolve to an optimized state while the interface layer is being processed. Using two commercially available material systems, D18:Y6 and D18:L8-BO, as examples, it was found that the JSC and fill factor (FF) device can be improved by using an appropriate ratio of the compensation solvent chloroform in the interlayer solution. As a result, the power conversion efficiency of the device based on the two state-of-the-art systems can be increased by about 7.5% (D18:Y6, from 17.04 to 18.31%; D18:L8-BO, from 17.97 to 19.31%). This one-step strategy has been shown to be universally applicable to other diverse systems and provides a simple yet reliable method for accurately depositing high-quality interlayers with an optimized active layer morphology in high-performance organic solar cells and other solution-processable organic electronics.

Exploration of promising photovoltaic properties of bisisoindigo-based heterocyclic chromophores for organic solar cells: A DFT/TD-DFT study

In the current study, a series of A1–π–A2–π–A1 type bisisoindigo-based organic compounds (BTIND1–BTIND9) were designed via the structural tailoring of the reference compound (BTINR) at terminal acceptors for the organic solar cells (OSCs). Density functional theory (DFT) and time-dependent density functional theory (TD-DFT) approaches were utilized to estimate the influence of end-capped engineering over their photovoltaic properties of BTIND1–BTIND9. After their structural optimization, various analyses like, open circuit voltage (Voc), absorption spectra (λmax), frontier molecular orbitals (FMOs), density of states (DOS), binding energy (Eb) and transition density matrix (TDM) were performed at the B3LYP/6-311G(d,p) level. The band gaps range of the engineered molecules was observed as 1.776–1.649 eV, lesser than the BTINR reference (1.812 eV). Their TDM and DOS details further revealed electronic charge transfer in the designed derivatives. The higher λmax values were found in the visible and near-infrared regions i.e., 666.904–701.149 nm in the chloroform solvent and 661.778–895.581 nm in the gaseous phase. Furthermore, their open-circuit voltage (Voc) was determined with PTB7 donor polymer and showed significant values. Among all, BTIND5, BTIND7 and BTIND8 compounds were investigated with remarkable photovoltaic properties. These chromophores possessed least energy gaps (1.649, 1.668 and 1.664 eV) and bathochromic shifts (698.070, 699.646 and 701.149 nm) with least binding energies and prominent Voc results. The above-mentioned outcomes demonstrate that the end-capped modification of bisisoindigo-based molecule is an effective strategy to obtain highly efficient OSCs.

Preparation and optimization of dummy molecularly imprinted polymer-based solid-phase extraction system for selective enrichment of p-toluene sulfonate esters genotoxic impurities

Sulfonate esters, one class of genotoxic impurities (GTIs), have gained significant attention in recent years due to their potential to cause genetic mutations and cancer. In the current study, we employed the dummy template molecular imprinting technology with a dummy template molecule replacing the target molecule to establish a pretreatment method for samples containing p-toluene sulfonate esters. Through computer simulation and ultraviolet–visible spectroscopy analysis, the optimal functional monomer acrylamide and polymerization solvent chloroform were selected. Subsequently, a dummy template molecularly imprinted polymer (DMIP) was prepared by the precipitation polymerization method, and the polymer was characterized in morphology, particle size, and composition. The results of the adsorption and enrichment study demonstrated that the DMIP has high adsorption capability (Q = 7.88 mg/g) and favorable imprinting effects (IF = 1.37); Further, it could simultaneously adsorb three p-toluene sulfonate esters. The optimal adsorption conditions were obtained by conditional optimization of solid-phase extraction (SPE). A pH 7 solution was selected as the loading condition, the methanol/1 % phosphoric acid solution (20:80, v/v) was selected as the washing solution, and acetonitrile containing 10 % acetic acid in 6 mL was selected as the elution solvent. Finally, we determined methyl p-toluene sulfonate alkyl esters, ethyl p-toluene sulfonate alkyl esters, and isopropyl p-toluene sulfonate alkyl esters in tosufloxacin toluene sulfonate and capecitabine at the 10 ppm level (relative to 1 mg/mL active pharmaceutical ingredient (API) samples) by using DMIP-based SPE coupled with HPLC. This approach facilitated the selective enrichment of p-toluene sulfonate esters GTIs from complex API samples.

Eremostachys laevigata Bunge responses to different extraction solvents and methods: physiological, biochemical, and antibacterial attributes

This study examined the biochemical composition of Eremostachys laevigata Bunge's aerial and underground organs using various solvents (methanol, water, N-hexane, chloroform, and acetone) and their impact on antibacterial activity against eight bacterial strains (Escherichia coli, Staphylococcus aureus, Salmonella enterica, Pseudomonas aeruginosa, Klebsiella pneumoniae, Shigella dysenteriae, Proteus mirabilis, and Bacillus cereus). Soxhlet and maceration extraction methods were used, and the minimum inhibitory concentration (MIC) and minimum bactericidal concentration (MBC) were determined using the tube dilution method. The study found that N-Hexane and water solvents had the highest total phenol content, while methanol, acetone, and chloroform had the lowest. Additionally, N-Hexane and methanol solvents showed the highest and lowest flavonoid content, respectively. The methanol extract from underground organs using the Soxhlet method exhibited the strongest antibacterial activity, whereas the acetone extract showed the weakest antimicrobial effect. Staphylococcus aureus displayed both the MIC and MBC, and Salmonella enterica showed the highest susceptibility to the well diffusion method, while both Escherichia coli and Staphylococcus aureus were highly susceptible to the disk diffusion method. The underground organs contained 6.87 mg.g-1 of phenolic compounds and 0.19 mg.g-1 of flavonoids. Two iridoid glycosides, pholoyoside and sesamoside, were separated from the methanol extract of the underground organs using reversed-phase HPLC. The research highlights E. laevigata Bunge's potential as a natural reservoir of antimicrobial compounds, with phenolic and flavonoid compounds, along with iridoid glycosides, presumed to contribute to its antibacterial properties.

EVALUATION OF COMPARATIVE IN VITRO FREE RADICAL SCAVENGING POTENTIAL OF BARK EXTRACTS OF ACACIA CATECHU

Objective: This study was aimed at investigating the comparative 1-diphenyl-2-picrylhydrazyl (DPPH) free radical scavenging potential of different bark extracts of Acacia catechu. The assessment was conducted following concentration-dependent and seasonal-dependent impacts of the same using samples collected in different seasons over 2 successive years. Methods: In this, six extracts using ethanol, methanol, aqueous, acetone, chloroform, and benzene solvents were prepared. For the in vitro study, a standard DPPH solution (0.15 mM) was used to check how well the test samples got rid of free radicals. The major biochemical components of test plants, such as quercetin, gallic acid, and catechin, were used as standard drugs. Results: Among all test drug concentrations, 31.5–500 μg/mL drug concentrations were observed to be effective, whereas 15.25, 750, and 1000 μg/mL concentrations exerted negligible scavenging effects, and 125 μg/mL concentrations were found to be most effective (p&lt;0.01 or more). The order of scavenging potential of different extracts is seen to be methanolic≥ethanolic&gt;aqueous&gt;acetone&gt;chloroform&gt;benzene. The samples collected during the rainy season were the least effective. Samples collected during the winter and summer seasons, on the other hand, were both more effective (p&lt;0.05) at removing DPPH free radicals. Conclusion: This study helps to provide primary data on the concentration range, impact of the extraction medium, and sample collected in different seasons. Probably, these findings signify a notable progression in the investigation of the utilization of native plant species for medicinal purposes.

Investigation of the structural and optoelectronic characteristics in coumarin-based dye-sensitized solar cells, both in isolation and with TiO2 adsorption

In this study, six novel organic dyes derived from coumarin have been formulated by limiting the rotation of bithiophene through the introduction of substituents, namely NCH3, Si(CH3)2, C(CH3)2, C=C(CH3)2, and C=O. Their structural, electronic, photovoltaic, and spectral properties were investigated using density functional theory at the B3LYP/6-31G(d,p) level. Furthermore, the time-dependent DFT (TD-DFT) at TD-BHandH/6-31G(d,p) level method was chosen to calculate the electronic absorption spectra and charge transfer characteristics of the investigated dyes in the chloroform solvent, as well as molecular properties such as geometries parameters, optoelectronic properties, and frontier molecular orbitals. With our studies, we reveal that all the studied dyes show significance in the range of 340.97–610.89 nm, with a band gap in the range of 1.90–2.26 eV, as well as high light capture efficiency (LHE) and significant intramolecular charge transfer (ICT) properties. In addition, we were interested in the energetic, electronic, and absorption studies of dyes linked to the TiO2 semiconductor (Dye@TiO2). All designed dyes exhibit better geometric and optoelectronic properties except for D3, which has the lowest gap energy and extends towards the red. The results reveal that these compounds would be used as potential sensitizers for DSSC applications.