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A DSC and NMR-Relaxation study of the molecular mobility of water protons interacting with chemically modified starches
PublikacjaChanges in the mobility of water protons in the chemically modified starches (CMS)–water system are studied by differential scanning calorimetry and NMR relaxation. The amounts of unfrozen water at negative temperatures and additional (after gelation) unfrozen for CMS are lower than those for native starch. The proton spin–spin relaxation time T2 for CMS samples, conventionally attributed to the water fraction in starch granules,...
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Molecular mobility of water protons under interaction with chemically modified starches. DSC and HMR-relaxation investigations
PublikacjaThe change of water protons mobility in the system chemically modified starches – water were investigated by DSC and NMR-relaxation methods. The amount of unfrozen water at subzero temperature as well as additional unfrozen water which appears after gelatinization have lower values for chemically modified starches in comparison with the native starch. The proton spin-spin relaxation time Т2 for chemically modified starch samples,...
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Thermoluminescent response of differently doped lithium magnesium phosphate (LiMgPO4, LMP) crystals to protons, neutrons and alpha particles
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Interactions of protons with furan molecules studied by collision-induced emission spectroscopy at the incident energy range of 50–1000 eV
PublikacjaInvestigations of the ion-molecule reactions provide insight into many fields ranging from the stellar wind interaction with interstellar media, up to medicine and industrial applications. Besides the applications, the understanding of these processes is itself a problem of fundamental importance. Thus, interactions of protons with the gas-phase furan molecules have been investigated for the first time in the energy range of 50–1000...
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ESCASA : Analytical estimation of atomic coordinates from coarse‐grained geometry for nuclear‐magnetic‐resonance ‐assisted protein structure modeling. I. Backbone and Hβ protons
PublikacjaA method for the estimation of coordinates of atoms in proteins from coarse-grained geometry by simple analytical formulas (ESCASA), for use in nuclear-magnetic-resonance (NMR) data-assisted coarse-grained simulations of proteins is proposed. In this paper, the formulas for the backbone Hα and amide (HN) protons, and the side-chain Hβ protons, given the Cα-trace, have been derived and parameterized, by using the interproton distances...
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Monosaccharides as Potential Chiral Probes for the Determination of the Absolute Configuration of Secondary Alcohols
PublikacjaHerein, a new method for the elucidation of the absolute configuration of chiral secondary alcohols is proposed. This method is an alternative for a widely used approach reported by Mosher and Dale and similar methods that are based on the 1H NMR shift (δ) changes of protons that are attached to the substituents of the oxymethine carbon atom. The presented method is not based on tracking the chemical shift changes and utilizes...
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Hebb–Wagner polarization method for determining the oxygen ion conductivity in barium cerate-zirconate
PublikacjaIn this work, the partial conductivity of oxygen ions in BaCe0.6Zr0.2Y0.2O3 was studied at different temperatures and water partial pressures. For this purpose, a modified DC Hebb–Wagner polarization method with an electrode blocking for protons and electrons was used. A new type of measuring cell as well as a suitable calculation model were proposed for the determination of partial oxygen ionic conductivity in materials with three...
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Study of the Effect of Filling Thermoplastic Medical Polyurethane with PVA, PLA or Diatomite on the Relaxation Times Distributions of 1H NMR
PublikacjaIn this work, to characterize the mobility of diferent sections of the macromole‑ cules of polyurethane (PUR), polyvinyl alcohol (PVA), and polylactic acid (PLA), as well as the density of crosslinks of the polymer chains when using fllers, we used the distributions of spin–lattice and spin–spin relaxation times for the protons. It is shown that the rigidity of the thermoplastic polymers depends on the sizes of the granules of...
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pH -Tunable equilibria in azocrown ethers with histidine moieties, Bioelectrochemistry
PublikacjaThe crown ethers with electro- and photoactive azo moieties containing substituents with mobile protons such as in the –COOH groups of histidine, show unique effect of pH switched on/off presence of the azo form. The differences observed for the electrochemical behavior of azocrown ethers with N-acetylhistidine and imidazole moieties reveal the interference of a chemical reduction pathway in strongly acidified solutions. This...
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Degradation of metal implants covered with silver
PublikacjaSilver was known for its antibacterial properties as long ago as in antiquity. The silver ions have ability to join the bacteria surface. Low density of silver ions Ag+ influence the protons through the bacteria surface, which results in total destruction of the cell. Antibacterial activity of silver remains in proportion with the density of silver ions Ag+ in the environment.
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Correlation between the Reactivity and Spectroscopic Properties of N-Substituted Secondary Thioamides. New Intramolecular N• •H+• •N Binding Approach and Proton Complexes Based on Thioamide Ligation
PublikacjaFrom a comparison of chem. shifts and wavenumbers of several secondary thioamides and amides having monocationic substituents attached to thiocarbamoyl or carbamoyl groups by a polymethylene chain, new intramol. unconventional N···H+···N H bonding effects were discovered. It is argued that the CH2-N rotation is hindered and two +H···NHMe nonequiv. protons occur in a proton spectrum of hydrochloride RCH2C(S)NH(CH2)3NHMe-HCl...
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Imidazolium silanethiolates relevant to the active site of cysteineproteases. A cooperative effect in a chain of NH(+)...S(-) hydrogenbonds
PublikacjaThree imidazolium silanethiolates relevant to the active site of cysteine proteases have been synthesized and investigated by X-ray diffraction, IR spectroscopy and computational methods. As indicated by crystallographic and FT-IR data in the solid state, the transfer of proton from thiol to imidazole takes place and a thiolato-imidazolium ion pair is formed. The FT-IR spectra of crystalline imidazolium silanethiolates exhibit...
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Excited-state proton transfer and geminate recombination in the molecular cage of β-cyclodextrin
PublikacjaExcited-state proton transfer and geminate recombination in aqueous heptakis(2,6-di-O-methyl)-β-cyclodextrin have been compared with those in water by monitoring the photoinduced prototropic tautomerization of 6-hydroxyquinoline, which occurs via forming anionic intermediate. Enol deprotonation decelerates by 18 times whereas its reverse process accelerates slightly with encapsulation. The imine protonation of the intermediate...
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Low-energy interactions related to atmospheric and extreme conditions
PublikacjaThis Topical Issue, entitled “Low-Energy Interactions Related to Atmospheric and Extreme Conditions”, showcases a collection of eighteen articles that reported recent theoretical and experimental findings pertaining to the following topics: – low-energy interactions of charged particles (electrons [1–7], protons [8], positrons [9]), and photons [10] with atoms and molecules of biological [1–4,7,8], astrochemical [10], industrial,...
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Structure elucidation of carbamoylo-β-lactam diastereoisomers by ROESY and NOESY experiments
PublikacjaRecently we have focused in the problem of preparation of carbamoylo-β-lactams as a result of oxidative cyclization of malonyl enamides. In our experiments we obtain mixture of two main β-lactam products: as a result of subsequent elimination and a second as a product of substitution. All of the produced β-lactams have trans configuration what was confirmed by 1H coupling constants. However id should be stressed that in the case...
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Terbium Substituted Lanthanum Orthoniobate: Electrical and Structural Properties
PublikacjaThe results of electrical conductivity studies, structural measurements and thermogravimetric analysis of La1−xTbxNbO4+δ (x = 0.00, 0.05, 0.1, 0.15, 0.2, 0.3) are presented and discussed. The phase transition temperatures, measured by high-temperature x-ray diffraction, were 480 °C, 500 °C, and 530 °C for La0.9Tb0.1NbO4+δ, La0.8Tb0.2NbO4+δ, and La0.7Tb0.3NbO4+δ, respectively. The impedance spectroscopy results suggest mixed conductivity...
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Protein thermal stabilization in aqueous solutions of osmolytes
PublikacjaProteins’ thermal stabilization is a significant problem in various biomedical, biotechnological, and technological applications. We investigated thermal stability of hen egg white lysozyme in aqueous solutions of the following stabilizing osmolytes: Glycine (GLY), N-methylglycine (NMG), N,N-dimethylglycine (DMG), N,N,N-trimethylglycine (TMG), and trimethyl-N-oxide (TMAO). Results of CD-UV spectroscopic investigation were compared...
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Structure and transport properties of donor-doped barium strontium cobaltites
PublikacjaIn this work, Nb-substituted barium strontium cobaltites Ba0.5Sr0.5Co1-xNbxO3-δ (x = 0 – 0.4) have been fabricated and studied. The structural analysis showed that the Nb content influences the lattice constant as well as the distance between the (Co, Nb) and oxygen atoms. The study of morphology of samples showed that the Nb content does not change the porosity, grain size and morphology of the ceramics. The total electrical conductivity...
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Proton-Electron Hole Interactions in Sr(Ti,Fe)O3−δ Mixed-Conducting Perovskites
PublikacjaOxides in which total electrical conductivity is determined by the partial conductivities of three types of charge carriers i.e. holes/ electrons, oxygen ions, and protons are key components of well-functioning proton ceramic fuel cells. Apart from electrochemical properties also easily modified microstructure is an important feature of the electrodes. In the paper, a group of SrTi1−xFexO3−δ (STF, x = 0.2–0.8) perovskites prepared...
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Synthesis, microstructure and electrical properties of nanocrystalline calcium doped lanthanum orthoniobate
PublikacjaThe single phase lanthanum orthoniobate with tetragonal structure has been synthesized by the means of mechanosynthesis method. The studies have shown the crystal structure of La0.98Ca0.02NbO4 depends on the synthesis stage. The samples were predominantly in the tetragonal phase with a trace amount of the monoclinic phase. The SEM studies of morphology and microstructure have shown nanocrystallinity of the materials. The Raman...
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Stabilization of N-, N,N-, N,N'-Methylated and Unsubstituted Simple Amidine Salts by Multifurcated Hydrogen Bonds
PublikacjaIn the light of the usefulness of amidines in medicinal chem., this paper considers the effects on biol. properties and chem. reactivities of org. mols. affected by intramol. interactions. The study of chem. shifts has been an important source of information on the electronic structure of amidine salts and their ability to form non-covalent bonds with nucleic acids. The NMR and IR results demonstrate that hydrogen bonds are...
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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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Structural and dynamic changes adopted by EmrE, multidrug transporter protein—Studies by molecular dynamics simulation
PublikacjaEmrE protein transports positively charged aromatic drugs (xenobiotics) in exchange for two protons and thus provides bacteria resistance to variety of drugs. In order to understand how this protein may recognize ligands, the monomer and asymmetric apo-form of the EmrE dimer embedded in a heterogeneous phospholipid (POPE + POPG) membrane were studied by molecular dynamics simulations. Dimer is regarded as a functional form of the...
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Neutral Dissociation of Pyridine Evoked by Irradiation of Ionized Atomic and Molecular Hydrogen Beams
PublikacjaThe interactions of ions with molecules and the determination of their dissociation patterns are challenging endeavors of fundamental importance for theoretical and experimental science. In particular, the investigations on bond-breaking and new bond-forming processes triggered by the ionic impact may shed light on the stellar wind interaction with interstellar media, ionic beam irradiations of the living cells, ion-track nanotechnology,...
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Intramolecular Proton Transfer in the Radical Anion of Cytidine Monophosphate Sheds Light on the Sensitivities of Dry vs Wet DNA to Electron Attachment-Induced Damage
PublikacjaSingle-strand breaks (SSBs) induced via electron attachment were previously observed in dry DNA under ultrahigh vacuum (UHV), while hydrated electrons were found not able to induce this DNA damage in an aqueous solution. To explain these findings, crossed electron-molecular beam (CEMB) and anion photoelectron spectroscopy (aPES) experiments coupled to density functional theory (DFT) modeling were used to demonstrate the fundamental...
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Synthesis of compounds with C-P-P and C=P-P bond systems based on the phospha-Wittig reaction
PublikacjaA reactivity study of a β-diketiminate titanium(III) phosphanylphosphido complex [MeNacNacTi(Cl){η2-P(SiMe3)-PtBu2}] (1) towards ketones such as benzophenone, 9-fluorenone, acetophenone, cyclopentanone, cyclohexanone and cycloheptanone is reported. The reactions of 1 with aromatic ketones (without α-protons) directly lead to the Ti(III) complex [MeNacNacTi(μ2-Cl)(OSiMe3)] (5) as well as Ti(IV) complexes with the pinacol condensation...