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Application of COSMO-RS-DARE as a Tool for Testing Consistency of Solubility Data: Case of Coumarin in Neat Alcohols
PublicationCoumarin is a naturally occurring lactone-type benzopyrone with various applications in the pharmaceutical, food, perfume, and cosmetics industries. This hydrophobic compound is poorly soluble in water but dissolves well in protic organic solvents such as alcohols. Despite the extensive use of coumarin, there are only a few reports documenting its solubility in organic solvents, and some reported data are incongruent, which...
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Microextraction Techniques Used in the Procedures for Determining Organomercury and Organotin Compounds in Environmental Samples
PublicationDue to human activities, the concentrations of organometallic compounds in all parts of the environment have increased in recent decades. The toxicity and some biochemical properties of mercury and tin present in the environment depend on the concentration and chemical form of these two elements. The ever-increasing demand for determining compounds at very low concentration levels in samples with complex matrices requires...
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Suspension and process parameters selection for electrophoretic deposition of Mn–Co spinel coating on steel interconnects
PublicationMetallic interconnect coatings, consisting of MnCo2O4 spinel, were effectively applied to Crofer 22 APU using the electrophoretic deposition (EPD) method in both H2O: ethanol and pure ethanol solvents. The primary goal of this method was to prevent chromium migration, minimize evaporation, and control the oxidation rate. The study aimed to assess the quality, adhesion, and thickness of the Mn–Co coating, with the objective of...
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Chemometrics approaches to green analytical chemistry procedure development
PublicationChemometric tools are widely used in analytical chemistry for the reduction of data dimensionality, grouping of variables and processing of analytical signals. They have also the potential to be applied in analytical procedure development with the aim of minimizing the procedure’s environmental impact. The design of experiment gives the possibility to obtain much better information on the system response than in case of “changing...
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Aqueous Biphasic Systems Using Chiral Ionic Liquids for the Enantioseparation of Mandelic Acid Enantiomers
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A Fortran-95 algorithm to solve the three-dimensional Higgs boson equation in the de Sitter space-time
Open Research DataA numerically efficient finite-difference technique for the solution of a fractional extension of the Higgs boson equation in the de Sitter space-time is designed. The model under investigation is a multidimensional equation with Riesz fractional derivatives of orders in (0,1)U(1,2], which considers a generalized potential and a time-dependent diffusion...
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A magnetic stir bar sorbent of metal organic frameworks, carbon foam decorated zinc oxide and cryogel to enrich and extract parabens and bisphenols from food samples
PublicationA porous composite magnetic stir bar adsorbent was fabricated for the extraction and enrichment of parabens and bisphenols from selected beverage samples. The adsorbent comprised a metal organic framework, carbon foam decorated zinc oxide and magnetic nanoparticles embedded in polyvinyl alcohol cryogel. The porous composite stir bar adsorbent could adsorb parabens and bisphenols via hydrogen bonding, π-π and hydrophobic interactions....
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Programmed metalloporphyrins for self-assembly within light-harvesting stacks: 5,15-dicyano-10,20-bis(3,5-di-tert-butylphenyl)-porphyrinato zinc(II) and its push-pull 15-N,N-dialkylamino-5-cyano congeners obtained by a facile direct amination.
PublicationThe title dicyano compound was synthesized via cyanation and it self-assembles in nonpolar solvents giving red-shifted and broad absorption maxima just as the bacteriochlorophylls which are encountered in the light-harvesting organelles of early photosynthetic bacteria. In the crystal, stacks are formed through a hierarchic combination of π-stacking and a CNZn electrostatic interaction. Push−pull 15-N,N-dialkylamino-5-cyano congeners...
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Improvement of opipramol base solubility by complexation with β-cyclodextrin
PublicationOpipramol (OPI), a tricyclic antidepressant and anxiolytic compound, is administered orally in the form of a dihydrochloride. Salt form of the drug has a higher solubility in water and hence bioavailability and stability. A similar effect can be achieved by closing the hydrophobic part of the drug molecule in the cyclodextrin cavity. The paper presents opipramol inclusion complexes with beta-cyclodextrin (β-CD) in 1:1 molar ratio....
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Naphthyl-vs. anthrylpyridine-2,6-dicarboxamides in cation binding studies. Synthesis and spectroscopic properties
PublicationPyridine-2,6-carboxamides bearing - or -naphthyl- and - or -anthryl- residues were prepared using simple method from pyridine-2,6-carboxylic acid dichloride and the respective aromatic amines. For the obtained receptors selective binding of lead(II), and copper(II) was found. Ion-receptor interactions were studied using UV-vis spectroscopy, spectrofluorimetry, 1H NMR, and FTIR spectroscopy. The reversible lead(II) and copper(II)...
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Pyrrole azocrown ethers. Synthesis, complexation, selective lead transport and ion-selective membrane electrode studies
PublicationOtrzymano nowe, 21-członowe, lipofilowe etery koronowe z jednostką pirolową i dwoma grupami azowymi jako składowymi makrocyklu. Właściwości kompleksujące tych nowych oraz dwóch wcześniej otrzymanych makrocykli zbadano w acetonitrylu. Ligandy te zostały użyte jako jonofory w badaniach konkurencyjnego transportu równomolowej mieszaniny jonów metali: Co2+, Ni2+, Cu2+, Zn2+, Cd2+, Ag2+, Pb2+ w układzie woda(pH 4.9)/chloroform/woda(pH...
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Stimulated by cyclodextrins high yield synthesis of azocrown analogues comprising pyrrole or imidazole residues
PublicationThe influence of cyclodextrins (CDs) on the formation of azocrown ethers comprising pyrrole, imidazole and substituted imidazole has been studied. Pyrrole, imidazole, 2-methyl-, 4-methyl- and 4-phenylimidazole were coupled with bisdiazonium salts derived from bis-1,5-(2-aminophenoxy)-3-oxapentane or bis-1,8-(2-aminophenoxy)-3,6-dioxaoctane to form macrocyclic compounds with two azo units. The syntheses were performed under standard...
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Ion-selective electrodes based on p-tert-butyl-homooxacalixarene di(ethyl)amides
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Anion recognition by phosphonium calix[4]arens: synthesis and physico-chemical studies
Publicationp-tert-butylcalix[4]arenes in the cone conformation, di-and tetra substituted at the narrow rim with charged phosphonium groups have been synthesies and characterised.
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A new phosphonium calix[4]arene for selective anion recognition: synthesis and studies in solution and in ion selective electrodes
PublicationZaprezentowana została synteza i charakteryzacja tetra (trifenylofosfoniowego) p-tert-butylkaliks[4]arenu 2. Oddziaływania z anionami były badane z użyciem (1)H oraz (31)P NMR i spektrofotometrii absorpcyjnej UV. Badania wykazały oddziaływania z anionami: CLO4-, I-, oraz SCN-. Selektywność jonoforu 2 badano również w membranowych elektrodach jonoselektywnych (ISE) PCV/o-NPOE. Elektroda zawierająca związek 2 generuje odpowiedź potencjometryczną...
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Chromogenic azole diazothiacrown ethers
PublicationZsyntezowane zostały etery koronowe zawierające atomy siarki, dwa ugrupowania azowe oraz fragment pirolu lub imidazolu w makropierścieniu.Zbadana została zdolność zsyntezowanych związków makrocyklicznych pod kątem kompleksowania jonów metali metodą spektrofotometrii UV-vis.Największe zmiany spektralne zaobserwowano pod wpływem jonów ołowiu, miedzi, cynku, niklu, kobaltu oraz srebra.W przypadku jonów metali I i II grupy układu okresowego...
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Stimulated by cyclodextrins high yield synthesis of azocrown analogues comprising pyrrole or imidazole residues
PublicationBadano wpływ cyklodekstryn na reakcję syntezy aza-eterów zawierających w strukturze pirol lub imidazol. Stosowano alfa-, beta- i gamma-cyklodekstryny. Uzyskane wyniki analizowano pod kątem sposobu umieszczenia cząsteczki azolu we wnęce cyklodekstryny.
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Ion-selective electrodes based on p-tert-butyl-homooxacalixarene di(ethyl) amides
PublicationPochodne dietyloamidowe p-tert-butylodihomooksakaliks[4]arenu (1), p-tert-butyloheksahomotrioksakaliks[3]arenu (2) oraz p-tert-butylokaliks[4]arenu (3) były wykorzystane jako materiał aktywny w membranach elektrod jonoselektywnych w celu sprawdzenia detekcji kationów różnych rodzajów (Na+, K+, Cs+, Mg2+, Ca2+, Mn2+, Cu2+, Zn2+, Cd2+, Pb2+ oraz kation tetrametyloammoniowy). Wyznaczono charakterystyki elektrod oraz współczynniki...
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Potentiometric and AM1d studies of a new class of Tr-podands–silver(I) complexes
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Chromogenic amides of pyridine-2,6-dicarboxylic acid as anion receptors
PublicationThe synthesis of simple, chromogenic pyridine-2,6-dicarboxylic acid amides, derivates of isomeric nitroanilines and aminonitrophenols, and their ion binding properties are described. The ligands' response to ionic species was examined by naked eye and was studied with the use of UV-Vis spectroscopy in DMSO and its mixture with water. The effect of the localisation and the type of the substituents in aromatic rings were discussed....
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Selective detection of F- by chromogenic tetrazole receptor
PublicationA chromogenic anion host 4, containing two amide functionalities linked to azo dye and tetrazole rings was synthesized and its complexes with various anions were investigated. The results show that receptor 4 can recognize selectively biologically important F- ion. The binding affinity for F- was investigated by naked-eye colour change, UV-Vis and 1H NMR spectroscopy. Addition F- ion in CH3CN and DMSO to receptor 4 cause a colour...
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Chromogenic derivatives of new bis(phenylhydrazono-1H-tetrazol-5-yl-acetonitriles) - synthesis and properties
PublicationDerivatives of bis(phenylhydrazono-1H-tetrazol-5-yl-acetonitriles) with oxygen and sulphur atoms in the structure of aliphatic chains were successfully synthesised. The correlation between the ligand structure and its complexation properties was investigated by absorption spectroscopy. The formation of complexes of presented compounds with metal cations (Cu2+, Ni2+, Zn2+, Co2+, Fe2+ and Pb2+) was studied. Ligands 5-8 were additionally...
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Practical Approach to Large-Scale Electronic Structure Calculations in Electrolyte Solutions via Continuum-Embedded Linear-Scaling Density Functional Theory
PublicationWe present the implementation of a hybrid continuum-atomistic model for including the effects of a surrounding electrolyte in large-scale density functional theory (DFT) calculations within the Order-N Electronic Total Energy Package (ONETEP) linear-scaling DFT code, which allows the simulation of large complex systems such as electrochemical interfaces. The model represents the electrolyte ions as a scalar field and the solvent...
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Computational modeling of molecularly imprinted polymers as a green approach to the development of novel analytical sorbents
PublicationThe development of novel molecularly imprinted polymers (MIP) sorbents for specific chemical compounds require a lot of tedious and time-consuming laboratory work. Significant quantities of solvents and reagents are consumed in the course of the verification of appropriate configurations of polymerization reagents. Implementation of molecular modeling in the MIP sorbent development process appears to provide a solution to this...
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Jacobi and gauss-seidel preconditioned complex conjugate gradient method with GPU acceleration for finite element method
PublicationIn this paper two implementations of iterative solvers for solving complex symmetric and sparse systems resulting from finite element method applied to wave equation are discussed. The problem under investigation is a dielectric resonator antenna (DRA) discretized by FEM with vector elements of the second order (LT/QN). The solvers use the preconditioned conjugate gradient (pcg) method implemented on Graphics Processing Unit (GPU)...
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XPS study of the NH4-VOx powders
Open Research DataVanadium pentoxide samples were prepared by sol-gel method. The starting solution was prepared by mixing vanadium (V) oxytripropoxide (Aldrich) in an anhydrous ethanol as solvent and acetylacetone. By drying the sol at 323 K for 48 h, it transforms via gel into a xerogel powder. Next, the precursor powder was pressed into the disk-shaped pellets. Samples...
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Chromium‑based metal organic framework for pipette tip micro‑solid phase extraction: an effective approach for determination of methyl and propyl parabens in wastewater and shampoo samples
PublicationAbstract Background A chromium-based metal organic framework was synthesized and employed as an efficient sorbent for pipette tip micro-solid phase extraction and preconcentration of parabens from wastewater and shampoo samples up to sub-ppb level before their spectrophotometric analysis. Results Factors affecting preconcentration including volume and type of solvent, amount of sorbent, number of extraction, and volume and pH of...
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PCN-222 metal–organic framework: a selective and highly efficient sorbent for the extraction of aspartame from gum, juice, and diet soft drink before its spectrophotometric determination
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Bio-based semi-aromatic polyesters for coating applications
PublicationLinear and branched bio-based semi-aromatic (co)polyesters were evaluated as resins for solvent-basedand powder coatings. Dimethyl-2,5-furandicarboxylate (DMF), 2,3-butanediol and various multifunc-tional comonomers were used to synthesize amorphous hydroxyl-end-capped (co)polyesters. The resinswere cross-linked using the -caprolactam blocked trimer of isophorone diisocyanate. Both the solvent-based and powder coatings proved to...
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On the Structure and Volumetric Properties of Solvated Lanthanoid(III) Ions in Amide Solutions
PublicationThe coordination chemistry and the volumetric properties of three representative lanthanoid(III) ions lanthanum-(III), gadolinium(III), and lutetium(III) have been studied in three amide solvents with gradually increasing spatial demand upon coordination: N,N-dimethylformamide (dmf)
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Metrics for green analytical chemistry
PublicationGreen analytical chemistry, although not being a new concept, does not have a greenness metrics system. Green chemistry metrics are not suitable for analytical procedure assessment because they often refer to the mass of the product. Some efforts have been made to develop suitable metrics for analytical chemistry. Some are simple to use but do not cover all aspects of analytical methods’ environmental impact. Others are more comprehensive...
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NADES propolis extracts - update 2023 and synthesis of derivatives of propolis ingredients
Open Research DataThis dataset contains results of our investigation aiming in determination of antimicrobial potential of the propolis extracts produced with deep eutectic solvents
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Micellar aggregation of Triton X-100 surfactant in imidazolium ionic liquids
PublicationIn this work we investigated aggregation behavior of a nonionic surfactant Triton X-100 in eighteen imidazolium ionic liquids (ILs) with two to eight carbon atoms in cations alkyl chain, namely 1-ethyl-3-methylimidazolium, [EMIM], 1-butyl-3-methylimidazolium, [PrMIM], 3-methyl-1-propylimidazolium, [BMIM], 1-hexyl-3-methylimidazolium, [PMIM], 3-methyl-1-pentyl-imidazolium, [HMIM], and 1-octyl-3-methylimidazolium, [OMIM], and with...
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Green chromatography
PublicationAnalysis of organic compounds in samples characterized by different composition of the matrix is very important in many areas. A vast majority of organic compound determinations are performed using gas or liquid chromatographic methods. It is thus very important that these methods have negligible environmental impact. Chromatographic techniques have the potential to be greener at all steps of the analysis, from sample collection...
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Intermolecular Interactions of Edaravone in Aqueous Solutions of Ethaline and Glyceline Inferred from Experiments and Quantum Chemistry Computations
PublicationEdaravone, acting as a cerebral protective agent, is administered to treat acute brain infarction. Its poor solubility is addressed here by means of optimizing the composition of the aqueous choline chloride (ChCl)-based eutectic solvents prepared with ethylene glycol (EG) or glycerol (GL) in the three different designed solvents compositions. The slurry method was used for spectroscopic solubility determination in temperatures...
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Ionic liquids for nano- and microstructures preparation. Part 2: Application in synthesis
PublicationIonic liquids (ILs) are widely applied to prepare metal nanoparticles and 3D semiconductor microparticles. Generally, they serve as a structuring agent or reaction medium (solvent), however it was also demonstrated that ILs can also play a role of a co-solvent, metal precursor, reducing as well as surface modifying agent. The crucial role and possible types of interactions between ILs and growing particles have been presented in...
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SEM micrographs of NH4VO3 crystals - molar concetration factor
Open Research DataThe DataSet contains the scanning electron microscopy (SEM) micrographs of NH4VO3 nano_crystals obtained by the LPE-IonEx method. The SEM images clearly show that the morphology of the end product can be nicely tuned by changing the molar concentration of ammonium salt in the solvent.
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DES - polarity, pH and antioxidant potential
Open Research DataThis physicochemical properties of selected deep eutectic solvents (DES) were tested. Polarity is important for extraction efficiency. The values of pH can importantly affect growing of bacteria and yeasts strains. Total phenolic content, DPPH and FRAP methods were used for determination of antioxidant potential of the extract produced with DES.
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A Green Chemistry "environmentally friendly" approach to the synthesis of chloro-intermediates of ephedrine/pseudoephedrine
PublicationMethylamphetamine is an addictive stimulant drug that strongly activates certain systems in the brain. It is closely related chemically to amphetamine, but the central nervous system effects of methamphetamine are greater. There is much interest in methylamphetamine among scientists and therefore the synthesizes of methylamphetamine and its metabolites are carried out on a large scale in chemical laboratories. Globally, ephedrine...
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Determination of phenylbutazone, sulfamethazine, carbendazim and linuron using a novel pine bark biosorbent for solid-phase extraction (SPE) with high-performance liquid chromatography (HPLC)
PublicationThe paper presents a novel pine bark based biosorbent for solid-phase extraction (SPE). The morphology and composition of the pine bark were characterized using Fourier transform infrared spectroscopy (FTIR) and scanning electron microscopy (SEM). The biosorbent was used for the preparation of wastewater for the determination of phenylbutazone, sulfamethazine, carbendazim, and linuron by high performance liquid chromatography with...
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Thermal properties. DSC analysis of poly(xylitol sebacate-co-butylene sebacate) PXBS.
Open Research DataIn this work, a bio-based copolyester with good mechanical properties was synthesized andcharacterized in terms of structure, main properties and biodegradability Determining the chemicalstructure of such materials is important to understand their behavior and properties. Performingan extraction of insoluble cross-linked polymer using di erent solvents...
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Effect of Aromatic System Expansion on Crystal Structures of 1,2,5-Thia- and 1,2,5-Selenadiazoles and Their Quaternary Salts: Synthesis, Structure, and Spectroscopic Properties
PublicationRational manipulation of secondary bonding interactions is a crucial factor in the construction of new chalcogenadiazole-based materials. This article reports detailed experimental studies on phenanthro[9,10-c][1,2,5]chalcogenadiazolium and 2,1,3-benzochalcogenadiazolium salts and their precursors. The compounds were synthesized, characterized employing NMR and UV-Vis spectroscopy. TD-DFT calculations were also performed. The influence...
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Ultrasound assisted extraction
PublicationThe use of green and sustainable extraction techniques is very popular topic in the multidisciplinary area of chemistry, biology and technology. There is no doubt that extraction constitutes a very important step of analytical procedures of separation, detection, identification and determination of wide spectrum analytes from samples characterized by complex and very often nonhomogeneous composition of matrix. Traditional techniques...
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Porosity and swelling properties of novel polyurethane–ascorbic acid scaffolds prepared by different procedures for potential use in bone tissue engineering
PublicationIn this work, a novel polyurethane (PU) system based on poly(ethylene-butylene) adipate diol, 1,6-hexamethylene diisocyanate, 1,4-butanediol, and ascorbic acid was used to prepare scaffolds with potential applications in bone tissue engineering. Two fabrication methods to obtain porous materials were chosen: phase separation (PS)/salt particle leaching (PL) and solvent casting (SC)/salt PL. The calculated porosity demonstrated...
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Implementation of multicriteria decision analysis in design of experiment for dispersive liquid-liquid microextraction optimization for chlorophenols determination
PublicationA novel and efficient approach to optimization of extraction step prior the chromatographic determination of nine chlorinated phenols is described. It is based on the combination of design of experiments and multicriteria decision analysis. Such an approach is used to optimize dispersive liquid-liquid microextraction procedure for the determination of 9 chlorophenols in water samples. Three parameters are optimized – sample volume,...
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Membrane separation processes for the extraction and purification of steviol glycosides: an overview
PublicationSteviol glycosides (SGs), as natural sweeteners from Stevia rebaudiana, are currently employed for replacing sugar and its derivatives in several food products and formulations. Such compounds play an essential role in human health. Their usage provides a positive effect on preventing diseases related to sugar consumption, including diabetes mellitus, cancer, and lipid metabolism disorders. The traditional extraction of SGs is...
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A Perspective on Missing Aspects in Ongoing Purification Research towards Melissa officinalis
PublicationMelissa officinalis L. is a medicinal plant used worldwide for ethno-medical purposes. Today, it is grown everywhere; while it is known to originate from Southern Europe, it is now found around the world, from North America to New Zealand. The biological properties of this medicinal plant are mainly related to its high content of phytochemical (bioactive) compounds, such as flavonoids, polyphenolic compounds, aldehydes, glycosides...
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Microwave assisted liquefaction with crude glycerol as a potential method of brewer's spent grain utylization
PublicationBrewer's spent grain was applied as a low-cost industrial type of lignocellulose biomass in a liquefaction and solvent: biomass ratio on the efficiency of the process, chemical structure and basic properties of obtained prepared polyols and soil residues shed light on the biomass degradation mechanism through application of microwaves and further reaction of degradation products with solvent particles.
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Box-Behnken design optimization of pipette tip solid phase extraction for methyl orange and acid red determination by spectrophotometry in seawater samples using graphite based magnetic NiFe2O4 decorated exfoliated as sorbent
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Inverse heat transfer problem solution of sounding rocket using moving window optimization
PublicationAn Inverse Heat Transfer Problem is solved for a sounding rocket module given its geometry and measured temperature profile. The solution is obtained via moving window optimization, a technique for solving inverse dynamics. An analysis is performed to modify the method to avoid oscillatory behavior of the resulting heat flux profile. The method parameters are tuned in relation to characteristic phases of the flight. Results are...