Filtry
wszystkich: 909
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Katalog
Wyniki wyszukiwania dla: POLYESTERS, SOLID STATE NMR, DFT CALCULATIONS
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Ambiphilic phosphorous compounds
Dane BadawczeResults of theoretical and experimental studies on ambiphilic phosphorous compounds:
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Ambiphilic phosphorous compounds 2
Dane BadawczeResults of theoretical and experimental studies on ambiphilic phosphorous compounds:
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Conformational analysis of N-isopropylbenzohydroxamic acids:Crystal structure, DFT and NMR studies
PublikacjaCelem pracy było znalezienie różnic strukturalnych dwóch wybranych kwasów N-izopropylobenzhydroksamowych, które rzutują na ich zaobserwowaną wcześniej zróżnicowaną reaktywność wobec odczynników elektrofilowych i porównanie ich budowy z budową znanych kwasów N-metylobenzhydroksamowych. Na podstawie analizy rentgenostrukturalnej monokryształu, obliczeń kwantowo-mechanicznych metodami ab initio oraz DFT w fazie gazowej oraz wyników...
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Syntheses, spectroscopic and structural properties of phenoxysilyl compounds: X-ray structures, FT-IR and DFT calculations
PublikacjaThe reaction of silicon disulfide with alkylphenols leads to tetraphenoxysilane, cyclodisilthiane and silanethiol. The products of the reaction of silicon disulfide with phenols are characterized by FT-IR, NMR, X-ray diffraction and DFT calculations. The intramolecular interactions in the compounds are mainly XH---π (X = C, S) whereas the intermolecular interactions are either very weak CH---π/CH---O contacts found in aryloxysilane...
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Syntheses and structures of the first terminal phosphanylphosphido complexes of molybdenum(IV)
PublikacjaThe reactions of R2P-P(SiMe3)Li (R = tBu, iPr2N) with [Cp2MoCl2] yield terminal phosphanylphosphido complexes formally via the insertion of the phosphinidene P-atom into the C - H bond of a cyclopentadienyl ring and the migration of the hydrogen atom or SiMe3 moiety to the molybdenum centre. Solid state structures of [Cp(C5H4P-PtBu2)MoH], [Cp(C5H4P-PtBu2)Mo(SiMe3)] and [Cp{C5H4P-P(NiPr2)2}Mo(SiMe3)] were established by single crystal...
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Local Conformation and Cocrystallization Phenomena in Renewable Diaminoisoidide-Based Polyamides Studied by FT-IR, Solid State NMR, and WAXD
PublikacjaBiobased polyamides synthesized from diaminoisoidide (DAII), 1,4-diaminobutane, and sebacic acid are investigated by FT-IR, 13C{1H} magic-angle spinning/cross-polarization (CP/MAS) NMR spectroscopy, and WAXD. Their molecular conformation and mobility undergo distinct changes as a function of temperature and diaminoisoidide content in the compositions. The presence of randomly distributed diaminoisoidide (DAII) in the polyamides...
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Synthetic Principles Determining Local Organization of Copolyesters Prepared from Lactones and Macrolactones
PublikacjaA highly effective and facile technique for catalytic ring-opening copolymerization (cROP) of lactones viz. ε- caprolactone and ε-decalactone with ω-pentadecalactone is being described. The reactions were mediated by Zn- and Cabased tridentate Schiff base complexes and benzyl alcohol as initiator. The catalysts were successfully employed for the preparation of numerous block and random copolymers. To unravel the composition of...
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Variable-temperature X-ray diffraction study of structural parameters of NH---S hydrogen bonds in triethylammonium and pyridinium silanethiolates
PublikacjaHydrogen bonds in triethylammonium and pyridinium silanethiolate salts have been characterized by X-ray, FT–IR and NMR spectroscopies. DFT calculations reveal strongly asymmetric double-well minima at the potential energy curves of the studied compounds
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Waterborne polyesters partially based on renewable resources
PublikacjaA new experimental approach for preparing biobased, water-soluble polyesters via titanium(IV) n-butoxide-catalyzed bulk polycondensation is presented. In the described method polymers were obtained from isosorbide, maleic anhydride and poly(ethylene glycol). The chemical structure of the synthesized polyesters was confirmed using 2D NMR spectroscopy and by titration methods. Careful analysis of 2D NMR spectra viz. Correlation Spectra...
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Spectroscopic and cytotoxic characteristics of (p-cymene)Ru(II) complexes with bidentate coumarins and density functional theory comparison with selected Pd(II) complexes
PublikacjaThis paper presents the synthesis of two new (p-cymene)-ruthenium(II) complexes with the bidentate coumarin ligands. Both complexes were characterized by FTIR spectroscopy, 1H NMR, 13C NMR, MS, elemental analysis and DFT calculations. The X-ray structure of complex 3a was also solved. The cytotoxic properties of both complexes were examined on human leukemia NALM-6 and HL-60 cells and melanoma WM-115 cells. The complexes possess...
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Chiral and achiral crystals, charge-assisted hydrogen-bond patterns and self-organization of selected solid diaminium thiosulfates
PublikacjaAbstract A series of diaminium thiosulfates, derivatives of diamines: NH2CH2CH(CH3)NH2 (1) and NH2(CH2)nNH2, n = 3-6 (2-5 respectively)and thiosulfuric acid were prepared and their structures determined by crystal X-ray diffraction analysis. Compounds 1, 2 and 4 turned out to be hydrates. The crystal structure of 1,2-proylenediaminium thiosulfate is chiral and exhibits spontaneous resolution. Crystals for both enantiomers...
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Towards sugar-derived polyamides as environmentally friendly materials
PublikacjaAs part of our ongoing study investigating isohexide-based polyamides, we have synthesized isosorbide(bis(propan-1-amine)) (DAPIS) and studied its reactivity in the polymerization towards fully biobased polyamides. Polycondensation of nylon salts with various contributions of DAPIS afforded a family of homo- and copolyamides, which were characterized using complementary spectroscopic techniques. The chemical structure of the materials...
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Diaminophosphinoboranes: effective reagents for phosphinoboration of CO2
PublikacjaThe monomeric diaminophosphinoboranes readily react with CO2 under mild conditions to cleanly form products of the general formula R2P-C(=O)-O-B(NR2)2 in the absence of a catalyst. The isolated products from the CO2-phosphinoboration were fully characterized by NMR spectroscopy, IR spectroscopy, and X-ray diffraction. The mechanism of CO2 phosphinoboration with diaminophosphinoboranes was elucidated by DFT calculations.
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Solid State Phenomena
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The synthesis and structure of a potential immunosuppressant: N-mycophenoyl malonic acid dimethyl ester
PublikacjaThe synthesis of a potential immunosuppressant, i.e. dimethyl ester of N-mycophenoyl malonic acid was optimized in the reaction of mycophenolic acid (MPA) with amino malonic dimethyl ester in the presence of propanephosphonic anhydride (T3P) as a coupling reagent. The structural properties of the obtained MPA derivative were investigated by NMR, MS and single crystal X-ray diffraction methods. Theoretical considerations of conformational...
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Fully Isohexide-Based Polyesters: Synthesis, Characterization, and Structure-Properties Relations
PublikacjaHere we present a novel series of biobasedpolyesters solely based on renewable isohexide building blocks,synthesized via melt polymerization. The recently developedisoidide dicarboxylic acid (IIDCA) was polymerized with rigidrenewable diols such as isosorbide (IS), isomannide (IM),isoidide (II), and the novel 2,5-methylene-extended isoididedimethanol (IIDML). Both IIDCA and IIDML weredeveloped to increase the reactivity of the...
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Unsaturated, biobased polyesters and their cross-linking via radical copolymerization
PublikacjaBiobased, unsaturated polyesters derived from isosorbide, maleic anhydride and succinic acid were synthesized and characterized. The presence of maleic anhydride units in the structure of the polyesters allowed converting them into cured coatings by radical copolymerization with cross-linking agents such as 2-hydroxyethyl methacrylate, N-vinyl-2-pyrrolidinone, acrylic acid or methacrylamide. The investigated polyesters were obtained...
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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
PublikacjaRational 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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The reactivity of 1,1-dichloro-2,2-di-tert-butyldiphosphane towards lithiated metal carbonyls: a new entry to phosphanylphosphinidene dimers
PublikacjaReactions of [Cp*(OC)3M]Li (Cp* = C5Me5, M = Mo, W) towards t-Bu2P–PCl2 lead to the formation of phosphanylphosphinidene dimers [Cp*(OC)3M(η2-t-Bu2P–P)]2 in fairly good yields. The formation of a tetraphosphorus ligand proceeds via reductive dimerization of t-Bu2P–P units. NMR, X-ray investigations and DFT calculations show that the resulting tetraphosphorus ligand has a structure of dication t-Bu2P+=P–P=P+t-Bu2.
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Sulfurization of phosphanylphosphinidene ligand: Access to phosphinothioyltrithiophosphonato platinum(II) complexes
PublikacjaThe reactivity of phosphanylphosphinidene Pt(0) complexes [DppePt(η2-P–PtBu2)] (1) and [(pTol3P)2Pt(η2-P–PtBu2)] (2) toward sulfur was studied. Reactions of 1 and 2 with an excess of sulfur led to the formation of the first transition metal complexes 3 and 4 with phosphinothioyltrithiophosphonato ligands with the formula [tBu2P(=S)–P(=S)S2]2-. In contrast to previous reports on the phosphanylphosphinidene moiety sulfurization,...
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Structural and spectroscopic analysis of a new family of monomeric diphosphinoboranes
PublikacjaWe present a series of amino- and aryl(diphosphino)boranes R2PB(R’’)PR’2, where R2P, R’2P = tBu2P, tBuPhP, Ph2P, Cy2P, and R’’ = iPr2N, Ph, which were obtained via the metathesis reaction of iPr2NBBr2 or PhBBr2 with selected lithium phosphides. The structures of isolated diphosphinoboranes were characterized in the solid state and in solution by means of X-ray diffraction and NMR spectroscopy, respectively. The utility of these...
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Semicrystalline Polyesters Based on a Novel Renewable Building Block
PublikacjaIsohexides, like e.g. isosorbide, are well-known carbohydrate-based rigid diols which are capable of dramatically increasing the glass transition temperature of polyesters. However, their relatively low reactivity has thus far hampered large-scale industrial applications in the polymer field. Recently, with the aim to increase reactivity while at the same time retain rigidity, we have developed a new isoidide dicarboxylic acid...
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Mixed-ligand complexes of zinc(II), cobalt(II) and cadmium(II) with sulfur, nitrogen and oxygen ligands. Analysis of the solid state structure and solution behavior. Implications for metal ion substitution in alcohol dehydrogenase
PublikacjaScharakteryzowano strukturę heteroleptycznych kompleksów cynku(II), kobaltu(II) i kadmu(II) z 2-(2'-hydroksyetylopirydyną), tri-tert-butoksysilanotiolem i metanolem. Przy pomocy widm UV-Vis i NMR stwierdzono szybką wymianę N-liganda w roztworach tych kompleksów. Wyznaczono przesunięcia 15N NMR 2-(2'-hydroksyetylopirydyny) w kompleksach cynku(II) i kadmu(II). Na podstawie widm w podczerwieni i obliczeń DFT oszacowano względną moc...
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SOLID STATE IONICS
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Influence of chemical structure on physicochemical properties and thermal decomposition of the fully bio-based poly(propylene succinate-co-butylene succinate)s
PublikacjaIn this work, two polyesters and four copolyesters were studied. All materials were synthesized to obtain the monomers dedicated for thermoplastic polyurethane elastomers. For this type of PUR, the monomers should characterize by appropriate selected physicochemical properties and macromolecular structure distribution, which depends on synthesis conditions. The study of chemical structure with extensive and knowledgeable analysis...
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Reactive imines: Addition of 2-aminopyrimidine to the imine bond and isolation of the aminal from the equilibrium mixture aminal/imine
PublikacjaThe reaction between o-vanillin and 2-aminopyrimidine leads to the formation of a single crystalline product: aminal, 1, which results from the reaction of the initially formed imine with 2-aminopyrimidine. The reaction was followed by the NMR spectroscopy. VT NMR studies prove that in solution two major species are observed: aminal and imine and their ratio depends on the time or/and temperature with the imine content increasing...
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Unassisted formation of hemiaminal ether from 4-aminopyridine and o-vanillin - experimental and theoretical study
PublikacjaThe reactions between o-vanillin and three isomeric aminopyridines lead to imines of diverse spatial conformation and reactivity. The direct products of these simple reactions carried out in methanol are either imine compounds formed in the reactions of 2- amino- and 3-aminopyridine with o-vanillin or the α-aminoether formed in the reaction of o-vanillin with 4-aminopyridine. The Schiff-type derivative of 4-aminopyridine and o-vanillin,...
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Arbutin: Isolation, X-ray structure and computional studies
PublikacjaArbutin, an active component originated from Serratula quinquefolia for skin-whitening use and treating skin related allergic inflammation, was characterized by microanalysis, FTIR, UV-Vis, multinuclear NMR spectroscopy, and single crystal X-ray diffraction method. The geometries of the studied compound were optimized in singlet states using the density functional theory (DFT) method with B3LYP functional. Electronic spectra were...
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JOURNAL OF SOLID STATE ELECTROCHEMISTRY
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Reactivity of bulky aminophosphanes towards small molecules: Activation of dihydrogen and carbon dioxide by aminophosphane/borane frustrated Lewis pairs
PublikacjaA series of mono- and bisaminophosphanes with formulas R2NPR’R’’ and (R2N)2PR’ (R = iPr, Cy; R’ = Ph, Cy; R’’ = iPr) were characterized by X-ray analysis, NMR spectroscopy and computational methods. The common structural futures of these species are short and polarized PAN bonds, a pyramidal geometry at the P atom and an almost planar geometry at the N atoms. According to DFT calculations, these...
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Comparison of the coordination geometries of Zn(II) and Cd(II) ions in complexes with water, methanol and bulky aryloxysilanethiolate ligands
PublikacjaZinc and cadmium complexes containing silanethiolate anions and methanol or water were synthesized and characterized by X-ray diffraction, FT-IR and NMR spectroscopy, and DFT calculations. Contrary to zinc, the cadmium ion utilizes very weak donors to complete its coordination sphere; it forms contacts to phenyl rings of the silanethiolate ligand. Two zinc analogs of the general formula [Zn{SSi(OAr)3}2(L)2] where L = CH3OH (2)...
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The Reactivity of Phosphanylphosphinidene Complexes of Transition Metals Toward Terminal Dihaloalkanes
PublikacjaThe reactivities of phosphanylphosphinidene complexes [(DippN)2W(Cl)(η2-P−PtBu2)]− (1), [(pTol3P)2Pt(η2- P=PtBu2)] (2), and [(dppe)Pt(η2-P=PtBu2)] (3) toward dihaloalkanes and methyl iodide were investigated. The reactions of the anionic tungsten complex (1) with stochiometric Br(CH2)nBr (n = 3, 4, 6) led to the formation of neutral complexes with a tBu2PP(CH2)3Br ligand or neutral dinuclear complexes with unusual tetradentate...
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Synthesis, spectroscopy and computational studies of some biologically important hydroxyhaloquinolines and their novel derivatives
PublikacjaA series crystalline compounds of methyl and phosphinyl derivatives of 2-methylquinolin-8-ol (1a) and related 5,7-dichloro-2-methylquinolin-8-ol (1b) were quantitatively prepared and characterized by microanalysis, IR, UV-vis and multinuclear NMR spectroscopy. Five of them have been characterized by single crystal X-ray diffraction method. The known compounds, 8-methoxy-2-methylquinoline (2a) and 8-methoxyquinoline (2d), were synthesised...
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On thio‐substituted N‐heterocyclic arsines
PublikacjaMetathesis of N-heterocyclic chloroarsines with sulfur-based nucleophiles furnished thio-substituted 1,3,2-diazarsolidines and 1,3,2-diazarsolenes. Crystallographic and NMR spectroscopic studies revealed that a thiocyanato-diazarsolene exhibits a salt-like structure composed of weakly interacting thiocyanate and arsenium ions, while the remaining products formed neutral molecules. The structural data indicate that the heterocyclic...
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Synthesis, spectroscopy and computational studies of some novelphosphorylated derivatives of quinoline-5,8-diones
PublikacjaThe neutral phosphorus nucleophiles such as R2P(=Y)M allowed the radical addition to 2-methyl-5,8-dioxo-5,8-dihydroquinoline-7-amine and N-(2-methyl-5,8-dioxo-5,8-dihydroquinolin-7-yl)acetamide giving exclusively O-phosphorylated products. All products were quantitatively prepared and characterized by microanalysis, and multinuclear NMR spectroscopy. Seven of them, have been characterized by single crystal X-ray diffraction method....
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Unexpected Z/E isomerism of N-methyl-O-phosphothioyl benzohydroxamic acids, their oxyphilic reactivity and inertness to amines
PublikacjaThiophosphinoylation of N-methyl p-substituted benzohydroxamic acids using disulfanes (method A) or diphenylphosphinothioyl chloride (method B) provides only one conformer of the respective O-phosphothioyl derivative (Xray and NMR analysis). Undergoing the P-transamidoxylation reaction is an evidence of the reversibility of thiophosphinoylation. Only those products containing strong EWG substituents in the aroyl residue or bulky...
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JOURNAL OF SOLID STATE CHEMISTRY
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Solid state electronics and nanoelectronics
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Anticancer and antimicrobial properties of novel η6-p-cymene ruthenium(ii) complexes containing a N,S-type ligand, their structural and theoretical characterization
PublikacjaRuthenium(II) complexes are lately of great scientific interest due to their chemotherapeutic potential asanticancer and antimicrobial agents. Here we present the synthesis of new pyrazole carbothioamidederivatives and their four arene–ruthenium complexes. The title compounds were characterized with theapplication of IR, NMR, mass spectrometry, elemental analysis and X-ray diffraction. Additionally, for newcomplexes DFT calculations...
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Chemiluminogenic acridinium salts: A comparison study. Detection of intermediate entities appearing upon light generation
PublikacjaThe nine derivatives of acridine-9-carboxylic acid (CMADs) capable for chemiluminescence (CL), representing various classes of compounds were isolated in a chemically pure state (assessed by RP-HPLC) and identified using high resolution mass spectrometry (ESI-QTOF) and magnetic resonance (1H NMR) techniques. Among them are aryl acridinium esters, containing certainly selected and located substituents in both aromatic systems, an...
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The Metal-Free Regioselective Deuteration of 2-Methylquinolin-8-ol and 2,5-Dimethylquinolin-8-ol, Spectroscopic and Computational Studies
PublikacjaAbstract: Aim and Background: Introducing deuterium to a molecule is of interest to a wide variety of research, including investigation of reaction mechanisms or kinetics, analysis of drug metabolism, structural elucidation of molecules, and syntheses of isotopically labeled materials used for NMR spectroscopy and medicinal research. Objective: The transition-metal-free regioselective deuteration of 2-methylquinolin-8-ol...
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Extractive detoxification of feedstocks for the production of biofuels using new hydrophobic deep eutectic solvents – Experimental and theoretical studies
PublikacjaThe paper presents a synthesis of novel hydrophobic deep eutectic solvents (DESs) composed of natural components, which were used for removal of furfural (FF) and 5-hydroxymethylfurfural (HMF) from lignocellulosic hydrolysates. The main physicochemical properties of DESs were determined, followed by explanation of the DES formation mechanism, using 1H NMR, 13C NMR and FT-IR analysis and density functional theory (DFT). The most...
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Solid State Electronics and Nanoelectronics 2021/22
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Solid State Electronics and Nanoelectronics summer 2024
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SOLID STATE SCIENCES
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SOLID STATE COMMUNICATIONS
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Photoresponsive Amide-Based Derivatives of Azobenzene-4,4′-Dicarboxylic Acid—Experimental and Theoretical Studies
PublikacjaAzobenzene derivatives are one of the most important molecular switches for biological and material science applications. Although these systems represent a well-known group of compounds, there remains a need to identify the factors influencing their photochemical properties in order to design azobenzene-based technologies in a rational way. In this contribution, we describe the synthesis and characterization of two novel amides...
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Weak hydrogen bonding interaction S-H···O=C studied by FT-IR spectroscopy and DFT calculations
PublikacjaInteractions between the thiolate group of tri-tert-butoxysilanethiol (TBST) and carbonyl group of acetone are studied with the use of FT-IR spectroscopy and DFT calculations.
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Symmetrical and unsymmetrical diphosphanes with diversified alkyl, aryl and amino substituents
PublikacjaWe present the comprehensive study of diphosphanes with diversified substituents regarding their syntheses, structures, and properties. To this end, we have synthesized a series of novel unsymmetrical alkyl, aryl and amino-substituted diphosphanes of the general formula R1R2P-PR3R4 (where R1, R2, R3, R4 = tBu, Ph, Et2N or iPr2N) via salt metathesis reactionof halophosphanes with metal phosphides in high yield. We vastly expanded...
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Synthesis, structural characterization and reactivity of new trisubstituted N1-acylamidrazones: solid state and solution studies
PublikacjaA series of new linear trisubstituted N1-acylamidrazones have been investigated using a variety of analytical techniques and theoretical calculations to check the influence of the type of N1-acyl substituent on the resonance forms and conformational behavior in the solid state and in solution. The 1D- and 2D-NMR experiments, supported by computational studies, revealed that in solution all amidrazones exhibit conformational syn/anti...
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Morphology and local chain structure of polyamide 6 modified in the solid state with a semi-aromatic nylon salt
PublikacjaStructural and conformational differences between the polyamide 6 (PA6) homopolymer and two copolymers of PA6 modified in the solid state with 20 and 30 wt% of the semi-aromatic nylon salt of 1,5-diamino-2-methylpentane (Dytek A) and isophthalic acid (IPA) in the feed were investigated. Room temperature wide-angle X-ray diffraction (WAXD) analysis together with 13C{1H} cross-polarization/magic-angle spinning solid-state (CP/MAS)...
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Characterization of Bioactivity of Selective Molecules in Fruit Wines by FTIR and NMR Spectroscopies, Fluorescence and Docking Calculations
PublikacjaFourier transform infrared (FTIR) and proton nuclear magnetic resonance (1H NMR) spectroscopies were applied to characterize and compare the chemical shifts in the polyphenols’ regions of some fruit wines. The obtained results showed that FTIR spectra (1800–900 cm−1) and 1H NMR (δ 6.5–9.3 ppm) of different fruit wines can be used as main indices of the year of vintage and quality of fruit wines. In addition to the classical determination...
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Singlet oxygen in the removal of organic pollutants: An updated review on the degradation pathways based on mass spectrometry and DFT calculations
PublikacjaThe degradation of pollutants by a non-radical pathway involving singlet oxygen (1O2) is highly relevant in advanced oxidation processes. Photosensitizers, modified photocatalysts, and activated persulfates can generate highly selective 1O2 in the medium. The selective reaction of 1O2 with organic pollutants results in the evolution of different intermediate products. While these products can be identified using mass spectrometry...
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Potentiometric Oxygen Sensor with Solid State Reference Electrode
PublikacjaThe concentration or the partial pressure of oxygen in an environment can be determined using different measuring principles. For high temperature measurements of oxygen, ceramic-based sensors are the most practical. They are simple in construction, exploration and maintenance. A typical oxygen potentiometric sensor consists of an oxygen ion conducting solid electrolyte and two electrodes deposited...
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Coupled cluster and DFT calculations of 14N nuclear quadrupole coupling constants
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Solid State Physics
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SOLID-STATE ELECTRONICS
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Ammonia Gas Sensors: Comparison of Solid-State and Optical Methods
PublikacjaHigh precision and fast measurement of gas concentrations is important for both understanding and monitoring various phenomena, from industrial and environmental to medical and scientific applications. This article deals with the recent progress in ammonia detection using in-situ solid-state and optical methods. Due to the continuous progress in material engineering and optoelectronic technologies, these methods are among the most...
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Histaminol and Its Complexes with Copper(II) - Studies in Solid State and Solution
PublikacjaHistaminol [4(5)-(B-hydroxyethyl)imidazole, 4-(1H-imidazol-2-yl)ethanol, L] is an analogue of histamine and its minor metabolite. So far its properties have not been studied in detail due to the synthetic difficulties. Here, the structure and acid-base properties of histaminol, as well as the results of studies on its copper(II) complexes in solid state and aqueous solution are reported. Stability constants of the histaminol–CuII...
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Detection of some volatile degradation products released during photoexposition of ranitidine in a solid state
PublikacjaRanitidine (RAN) is on top of the list of prescribed drugs, due to its popularity as a selective H2-receptor antagonist, which efficiently decreases the amount of acid produced in the stomach. RAN is not stable both in a solid state and in a solution, which creates manufacturing problems, requires appropriate storage conditions, and results in a short drug shelf-life. The aim of this work was to study the emission of volatile...
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Synthesis and Spectroscopic Characterization of Selected Phenothiazines and Phenazines Rationalized Based on DFT Calculation
PublikacjaTwo unique structures were isolated from the phosphorylation reaction of 10H-phenothiazine.The 5,5-dimethyl-2-(10H-phenothiazin-10-yl)-1,3,2-dioxaphosphinane 2-oxide (2a) illustrates theproduct of N-phosphorylation of phenothiazine. Moreover, a potential product of 2a instability,a thiophosphoric acid 2b, was successfully isolated and structurally characterized. Molecule 2a,similarly to sulfoxide derivative...
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Homoleptic mono-, di-, and tetra-iron complexes featuring phosphido ligands: a synthetic, structural, and spectroscopic study
PublikacjaWe report the first series of homoleptic phosphido iron complexes synthesized by treating either the β-diketiminato complex [(Dippnacnac)FeCl2Li(dme)2] (Dippnacnac = HC[(CMe)N(C6H3-2,6-iPr2)]2) or [FeBr2(thf )2] with an excess of phosphides R2PLi (R = tBu, tBuPh, Cy, iPr). Reaction outcomes depend strongly on the bulkiness of the phosphido ligands. The use of tBu2PLi precursor led to an anionic diiron complex 1 encompassing a planar...
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Phase separation in poly(butylene terephthalate)-based materials prepared by solid-state modification
PublikacjaThe morphology of a series of poly(butylene terephthalate) (PBT)/fatty acid dimer diol (FADD)-based copolyesters prepared by solid-state modi fi cation (SSM) was studied. It was shown that in copolyesters containing less than 10 wt% FADD two different phases, i.e. a PBT crystalline phase and a PBT-rich amorphous phase, are present. The FADD residues were more or less homogeneously distributed throughout the interlamellar regions....
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Investigation of sour substances by a set of all-solid-state membrane electrodes
PublikacjaTestowano elektrody typu all solid state (ASS) w roztworach elektrolitów zawierających substancje o smaku kwaśnym. Elektrody typu ASS zawierają dwa typy membran. Badano wpływ grubości membrany oraz stosunku związek lipofilowy/ chlorek poliwinilu na odpowiedzi elektrod. Stwierdzono, że grubość elektro aktywnego polimeru, nie ma wpływu na czułość i stabilność elektrod w przeciwieństwie do grubości membrany składającej się ze związku...
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New Architecture of Solid-State High-Voltage Pulse Generators
PublikacjaThe application of the nanosecond pulsed electric field (nsPEF) for biomedical treatments has gained more interest in recent decades due to the development of pulsed power technologies which provides the ability to control the electric field dose applied during tests. In this context, the proposed paper describes a new architecture of solid-state high-voltage pulse generators (SSHVPG) designed to generate fully customised sequences...
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Solid-state electrochemical gas sensors
PublikacjaW pracy przedstawiono budowę i zasadę działania wybranych typów elektrochemicznych czujników gazów zbudowanych na bazie elektrolitów stałych.
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Solvent influence on the crystal structures of new cadmium tri-tert -butoxysilanethiolate complexes with 1,4-bis(3-aminopropyl)piperazine: luminescence and antifungal activity
PublikacjaMonocrystals of dinuclear -1,4-bis(3-aminopropyl)piperazine-4N1,N10:N4,N40-bis[bis(tri-tert-butoxysilanethiolato-S)cadmium(II)], [Cd2(C12H27O3SSi)4(C10-H24N4)] or [Cd2{SSi(OtBu)3}4(-BAPP)], 1, and polynuclear catena-poly[[bis-(tri-tert-butoxysilanethiolato-S)cadmium(II)]--1,4-bis(3-aminopropyl)piperazine-2N10:N40], [Cd(C12H27O3SSi)2(C10H24N4)]n or [Cd{SSi(OtBu)3}2(-BAPP)]n,2, with 1,4-bis(3-aminopropyl)piperazine (BAPP)...
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Solvent influence on the crystal structures of new cadmium tri-tert -butoxysilanethiolate complexes with 1,4-bis(3-aminopropyl)piperazine: luminescence and antifungal activity
PublikacjaMonocrystals of dinuclear 1,4-bis(3-aminopropyl)piperazine-�4N1,N10:N4,N40-bis[bis(tri-tert-butoxysilanethiolato-�S)cadmium(II)], [Cd2(C12H27O3SSi)4(C10-H24N4)] or [Cd2{SSi(OtBu)3}4(�-BAPP)], 1, and polynuclear catena-poly[[bis- (tri-tert-butoxysilanethiolato-�S)cadmium(II)]-�-1,4-bis(3-aminopropyl)piperazine-�2N10:N40], [Cd(C12H27O3SSi)2(C10H24N4)]n or [Cd{SSi(OtBu)3}2(�-BAPP)]n, 2, with 1,4-bis(3-aminopropyl)piperazine (BAPP)...
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Thermodynamic Characteristics of Phenacetin in Solid State and Saturated Solutions in Several Neat and Binary Solvents
PublikacjaThe thermodynamic properties of phenacetin in solid state and in saturated conditions in neat and binary solvents were characterized based on differential scanning calorimetry and spectroscopic solubility measurements. The temperature-related heat capacity values measured for both the solid and melt states were provided and used for precise determination of the values for ideal solubility, fusion thermodynamic functions, and...
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Properties of Oxygen Vacancy and Hydrogen Interstitial Defects in Strontium Titanate: DFT + Ud,p Calculations
PublikacjaThis work presents extensive theoretical studies focused on the mixed ion-electron transport in cubic strontium titanate (STO). A new approach to the description of this difficult system was developed within the framework of linear-scaling Kohn–Sham density functional theory, as realized in the ONETEP program. The description we present is free of any empirical parameters and relies on the Hubbard U and Hund’s J corrections applied...
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ECS Solid State Letters
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Physics and Chemistry of Solid State
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INVESTIGATION OF ACIDIC SOLUTIONS BY POTENTIOMETRIC TASTE SENSOR WITH ALL SOLID STATE ELECTRODES
PublikacjaPotentiometric taste sensors with electrodes containing lipophilic compound / polymer membranes were already used to distinguish commercial liquid products. In this paper a new potentiometric taste sensor consisting of six All Solid State Electrodes (ASSEs) has been presented. Each of the membrane contains a selected lipophilic compound. The set-up consists of a reference electrode and six ASSEs. The inner layer made of a conducting...
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Solid-State Modification of Poly(butylene terephthalate) with a Bio-Based Fatty Acid Dimer Diol Furnishing Copolyesters with Unique Morphologies
PublikacjaCopolyesters based on poly(butylene terephthalate) (PBT) and a bio-based fatty acid dimer diol (FADD) were prepared by solid-state modification (SSM). The chemical incorporation of the FADD into the backbone of the PBT was proven using various techniques. It was clear that the incorporation rate was diffusion-limited rather than reaction-limited. From quantitative 13C NMR a nonrandom chemical microstructure was obtained at all...
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Large-scale DFT calculations in implicit solvent-A case study on the T4 lysozyme L99A/M102Q protein
PublikacjaW ostatnich latach zaproponowano szereg modeli typu implicit solvent, ktore bazują na bezpośrednim rozwiązaniu niejednorodnego równania Poissona w przestrzeni rzeczywistej. Modele te charakteryzują się elegancją, ponieważ wnęka, w której umieszczona jest molekuła substancji rozpuszczanej zdefiniowana jest bezpośrednio w funkcji gęstości elektronowej, a rozkład ładunku jest w sposób samouzgodniony polaryzowany dzięki reakcji dielektryka,...
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PHYSICA STATUS SOLIDI B-BASIC SOLID STATE PHYSICS
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Experimental and theoretical investigation of the reactivity of [(BDI*)Ti(Cl){η2-P(SiMe3)-PiPr2}] towards selected ketones
PublikacjaIn this work, we report a new type of reactivity of [(BDI*)Ti(Cl){η2-P(SiMe3)-PiPr2}] (1) towards ketones (BDI* = 2,6-diisopropylphenyl-β-methyldiketiminate ligand). In the reaction of 1 with acetone, cyclopentanone or cyclohexanone, a ketone moiety is inserted into Ti–Pphosphanyl or Ti–Pphosphido bonds to form complexes with a new C–P–P moiety, providing [(BDI*)Ti(Cl){η2-P(SiMe3)-PiPr2-C(Me)2O}] (2a), [(BDI*)Ti(Cl){η2-OC(Me)2P(SiMe3)-PiPr2}]...
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Isobutyl acetate: electronic state spectroscopy by high-resolution vacuum ultraviolet photoabsorption, He(I) photoelectron spectroscopy and ab initio calculations
PublikacjaThe high-resolution vacuum ultraviolet photoabsorption spectrum of isobutyl acetate, C6H12O2, is presented here and was measured over the energy range 4.3–10.8 eV (290–115 nm). Valence and Rydberg transitions with their associated vibronic series have been observed in the photoabsorption spectrum and are assigned in accordance with new ab initio calculations of the vertical excitation energies and oscillator strengths. The measured...
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Electronic state spectroscopy by high-resolution vacuum ultraviolet photoabsorption, He(I) photoelectron spectroscopy and ab initio calculations of ethyl acetate
PublikacjaThe high-resolution vacuum ultraviolet photoabsorption spectrum of ethyl acetate, C4H8O2, is presented over the energy range 4.5−10.7 eV (275.5−116.0 nm). Valence and Rydberg transitions and their associated vibronic series observed in the photoabsorption spectrum, have been assigned in accordance with new ab initio calculations of the vertical excitation energies and oscillator strengths. Also, the photoabsorption cross sections...
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All solid state electrodes taste sensor with modified polymer membranes for discrimination of mineral water with different CO2 content
PublikacjaA potentiometric taste sensor with All Solid State Electrodes containing five all solid state electrodes with appropriate lipophilic compounds (benzyldimethyltetradecylammonium chloride, dodecyltrimethylammonium bromide, palmitic acid, stearic acid, and phytol) embedded in a polymer membrane was applied for discrimination of mineral water samples differed in CO2 content. Samples of still, slightly sparkling, and sparkling Naleczowianka...
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Structure and hyperfine interactions in Bi1−xNdxFeO3 solid solutions prepared by solid-state sintering
PublikacjaThe series of polycrystalline ceramic powders, Bi1xNdxFeO3 (x = 0.11) was successfully synthesized by mixed oxide method followed by pressureless sintering. X-ray diffraction and Mössbauer spectroscopy were used as complementary methods to study structure and hyperfine interactions of the samples. It was found that with an increase of Nd content, within the range of x = 0.20.3 a structural phase transition from rhombohedral to...
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Conformational studies of [Nphe5]SFTI-1 by means of 2D NMR spectroscopy in conjunction with molecular dynamics calculations
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The possibility of the application of a potentiometric sensor with all-solid-state electrodes for the quality control of different natural waters
PublikacjaThe quality of various natural waters was examined by a new potentiometric sensor with six all solid state electrodes containing an appropriate lipophilic compound in a polymer membrane. Physicochemical parameters such as conductivity and acidity of tested waters were also tested. All waters were neutral or slightly alkaline and contained different ions (e.g., Cl–) due to the place of their sampling (a coastal zone and a moraine...
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Solid phase microextraction: state of the art, opportunities and applications
PublikacjaSolid phase microextraction is one of the most popular green techniques used for sample preparations in analytical chemistry. It is a simple, rapid, sensitive, and solvent-free technique. Since SPME was first introduced in the early 1990s, there has been an intensification of research in order to elaborate new methodical solutions in many research facilities around the world, which could increase the use of this technique. More...
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Qualitative and Quantitative Analysis of Selected Tonic Waters by Potentiometric Taste Sensor With All-Solid-State Electrodes
PublikacjaTaste sensor with five all-solid-state electrodes (ASSE) III (third version) was used for qualitative and quantitative analysis of selected tonic waters (J.Gasco, Kinley, Jurajski, Jurajski with citrus flavor, Carrefour, Schweppes Indian Tonic, and Schweppes Bitter Lemon). The results obtained by this taste sensor analyzed with principal component analysis, agglomerative hierarchical clustering methods show that this sensor can...
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Solid state versus fiber picosecond infrared lasers applied to two-photon vision tests
PublikacjaDevelopment of new microperimetric tools dedicated for imaging of early functional changes in the retina may help in the monitoring of various ocular diseases progression e.g. Age-Related Macular Degeneration. Recently described two-photon vision may be applied to microperimetric devices. Many subjects with well-known disease history could be investigated with newly developed instrumentation that tests ability of human eye to perceive...
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IEEE Solid-State Circuits Letters
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SOLID STATE NUCLEAR MAGNETIC RESONANCE
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Simulation of solid state ionic conductors I-V characteristics
PublikacjaW pracy przedstawiono sumulacje charakterystyk prądowo-napięciowych czujników elktrokatalitycznych. Zastosowano metode różnić skończonych.
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Comparative X-ray diffraction and Mössbauer spectroscopy studies of BiFeO3 ceramics prepared by conventional solid-state reaction and mechanical activation
PublikacjaThe aim of this work was to prepare BiFeO3 by modified solid-state sintering and mechanical activation processes and to investigate the structure and hyperfine interactions of the material. X-ray diffraction and Mössbauer spectroscopy were applied as complementary methods. In the case of sintering, BiFeO3 phase was obtained from the mixture of precursors with 3 and 5 % excess of Bi2O3 during heating at 1023 K. Small amounts of...
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Comparative Study of Taste Substance Sensing by Liquid Membrane Oscillator and Electrochemical Systems With All-Solid-State Electrodes
PublikacjaIn food industry, different types of sensors are used for characterizing and quantifying taste substances. Therefore, it is important to establish the principal advantages and disadvantages of these sensors for optimal application. In this paper, two possible systems are compared for sensing the four fundamental tastes: sour (citric acid), salty (sodium chloride), sweet (sucrose), and bitter (caffeine or quinine hydrochloride). One...
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PHYSICS OF THE SOLID STATE
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Investigation of sweet substances of different molecular structure by potentiometric taste sensor with all solid state electrodes
PublikacjaA five channel potentiometric taste sensor consisting of an array of All Solid State Electrodes (ASSESs) with different lipid-polymer membranes has been developed. The electrodes are constructed of glassy carbon discs with electrochemically deposited poly(3,4-ethylenedioxythiophene) (PEDOT) acting as ion to electron transducer. The outer layer of the electrode is lipid-polymer membrane. Lipid substances immobilized in PVC membranes...
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Simultaneous determination of Na+, K+, Ca2+, Mg2+ and Cl- in unstimulated and stimulated human saliva using all solid state multisensor platform
PublikacjaHuman saliva is one of the body fluids which collection method is relatively simple and non-invasive. The article is dedicated to assess concentration (activity) of Na+, K+, Ca2+, Mg2+ and Cl- in fresh, unstimulated or stimulated human saliva samples using single solid contact ion-selective electrodes with conventional reference electrode and self-made multisensor platform (MP) equipped with ion-selective membranes for Na+, K+,...
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Ordered FePdCu nanoisland arrays made by templated solid-state dewetting
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Evidence for solid state electrochemical degradation within a small molecule OLED
PublikacjaAcridone derivative have been synthesised and used as OLED (Organic Light Emitting Diode) emitters which were found to be electroactive. Electrochemical investigations showed a side reaction takes place inside an active layer which diminished the overall device efficiency. By using a dopant and host active layer architecture, the formation of the by product was removed. The by-product was identified as a σ-dimer formed inside an...
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Investigation of sour substances by five-channel potentiometric taste sensor containing all-solid-state-electrodes ( ASSEs)
PublikacjaAn elaboration of taste sensor for discrimination of different food products is of great importance for food industry. Potentiometric taste sensor containing ion selective electrodes with lipid/polymer membranes has already been applied commercially in food industry. However, time-consuming and demanding preconditioning method of ions selective electrodes as well as maintenance of electrodes’ bodies are disadvantages of this taste...
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INVESTIGATION OF SOUR SUBSTANCES BY FIVE-CHANNEL POTENTIOMETRIC TASTE SENSOR CONTAINING ALL-SOLID-STATE- ELECTRODES (ASSEs)
PublikacjaAn elaboration of taste sensor for discrimination of different food products is of great importance for food industry. Potentiometric taste sensor containing ion selective electrodes with lipid/polymer membranes has already been applied commercially in food industry. However, time-consuming and demanding preconditioning method of ions selective electrodes as well as maintenance of electrodes’ bodies are disadvantages of this taste...
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Multi-state multi-reference Møller-Plesset second-order perturbation theory for molecular calculations
PublikacjaThis work presents multi‐state multi‐reference Møller–Plesset second‐order perturbation theory as a variant of multi‐reference perturbation theory to treat electron correlation in molecules. An effective Hamiltonian is constructed from the first‐order wave operator to treat several strongly interacting electronic states simultaneously. The wave operator is obtained by solving the generalized Bloch equation within the first‐order...
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Comparison of Cu1.3Mn1.7O4 spinels doped with Ni or Fe and synthesized via wet chemistry and solid-state reaction methods, designed as potential coating materials for metallic interconnects
PublikacjaThe influence of the method applied to synthesize Cu-Mn-O spinel was evaluated. The methods selected for the investigation were EDTA gel processes and solid-state reaction synthesis. From the obtained powders, sinters were prepared and assessed in terms of their properties as potential coating materials. Additionally, the influence of Ni and Fe dopants was evaluated. The results show that the EDTA gel processes method seems to...