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971.
Katarzyna Betlejewska-Kielak Elbieta Bednarek Armand Budzianowski Katarzyna Michalska Jan K. Maurin 《Molecules (Basel, Switzerland)》2021,26(13)
Racemic ketoprofen (KP) and β-cyclodextrin (β-CD) powder samples from co-precipitation (1), evaporation (2), and heating-under-reflux (3) were analysed using X-ray techniques and nuclear magnetic resonance (NMR) spectroscopy. On the basis of NMR studies carried out in an aqueous solution, it was found that in the samples obtained by methods 1 and 2, there were large excesses of β-CD in relation to KP, 10 and 75 times, respectively, while the sample obtained by method 3 contained equimolar amounts of β-CD and KP. NMR results indicated that KP/β-CD inclusion complexes were formed and the estimated binding constants were approximately 2400 M−1, showing that KP is quite strongly associated with β-CD. On the other hand, the X-ray single-crystal technique in the solid state revealed that the (S)-KP/β-CD inclusion complex with a stoichiometry of 2:2 was obtained as a result of heating-under-reflux, for which the crystal and molecular structure were examined. Among the methods used for the preparation of the KP/β-CD complex, only method 3 is suitable. 相似文献
972.
Ana Amić Zoran Marković Jasmina M. Dimitrić Marković Dejan Milenković Bono Lučić 《Molecular physics》2013,111(2):207-217
ABSTRACTParticipation of guaiacyl moiety of 3,5-dihydroxy-4-methoxybenzyl alcohol (DHMBA) in inactivation of free radicals was investigated using the DFT method. The thermodynamics of triple (3H+/3e?) free radical scavenging mechanisms was investigated. The Gibbs free energies of reactions of inactivation of selected 10 free radicals indicate DHMBA as a potent scavenger. Obtained results allow us to suggest that the contribution of guaiacyl moiety to antioxidant activity of phenolic compounds should be taken into account, what has been scarcely considered until now. 相似文献
973.
Anna Chachaj-Brekiesz Krzysztof Zborowski Joanna Zemła Katarzyna Makyła-Juzak 《Molecular physics》2013,111(24):3567-3577
Symmetrical triblock semifluorinated n-alkane, di(perfluorohexyl)hexane of the formula F(CF2)6(CH2)6(CF2)6F (abbreviated F6H6F6), has been synthesised and investigated at the air/water interface. Our results show for the first time that this unusual film-forming material, completely hydrophobic in nature and possessing no polar group, is capable of stable film formation at the free water surface. The surface pressure–area isotherm of the studied compound exhibited two regions: corresponding to monotonous pressure rise, followed by a pseudo-plateau region. Visualisation of film structure with Brewster angle microscope (BAM) proved the formation of domains within the pseudo-plateau region. A closer insight into the structure of these domains with atomic force microscope (AFM) proved their ordered, circular shape. The average area of F6H6F6 domain was found to depend on surface pressure value, as it is 4.98 ± 1.75 μm2 at π = 1.2 mN/m to 16.54 ± 0.31 μm2 at π = 1.7 mN/m. Following performed quantum-chemical calculations, it can be concluded that the observed surface aggregates from F6H6F6 are formed by linear conformers with shifted CF and CH parts. The calculated domain thickness is between 20 and 21 Å, which perfectly agrees with the experimental value estimated from AFM measurements (20.3 ± 1.4 Å). 相似文献
974.
Existence of 2D enstrophy cascade in a suitable mathematical setting, and under suitable conditions compatible with 2D turbulence phenomenology, is known both in the Fourier and in the physical scales. The goal of this paper is to show that the same geometric condition preventing the formation of singularities – ${\frac{1}{2}}$ -Hölder coherence of the vorticity direction – coupled with a suitable condition on a modified Kraichnan scale, and under a certain modulation assumption on evolution of the vorticity, leads to existence of 3D enstrophy cascade in physical scales of the flow. 相似文献
975.
Jasmina M. Dimitrić Marković Dragan S. Veselinović Jelisaveta M. Baranac Tanja P. Brdarić 《光谱学快报》2013,46(3):104-115
Complexation of aluminum (III) with cyanidin, a natural anthocyanidin molecule, has been investigated in methanol and buffered solutions of pH 3.0 and 4.0. Electronic absorption spectroscopy was performed to characterize the stoichiometry and stability of the complexes formed. In investigated solvents, aluminum bonded moderately to cyanidin requiring large mole ratios of the components (up to 200) for the access of complexation. Molar ratio plots showed the formation of only one complex with stoichiometry aluminum (III):cyanidin of 1∶1 in both investigated media. Semiempirical calculations, performed in the Austin Model 1 parameterization, enabled the determination of the structural features of free compounds as well as complex structural modifications caused by chelation of Al(III). 相似文献
976.
Raman spectra of the species Hg(SCN)2, [Hg(SCN)3], and [Hg(SCN)4]2- in solution of ten aprotic donor solvents have been investigated in the region of the Hg-S vibration. Observed frequency values of measured band of Hg(SCN)2 and [Hg(SCN)3] in different solutions correlate well with donor strength of the solvents. There is a linearity between Hg-S frequency decreasing and increasing of the interaction of the solvent molecules with the mercury (II) ion in the thiocyanate complexes. No significant frequency changes have be found for [Hg(SCN)4]2-. Evidence based on the frequency shifts and depolarization ratios in various solvents supports the view that the Hg(SCN)2 in solution undergos departure from linearity as a result of increasing solvent coordination to the mercury (II) ion. Almost constant frequencies of Hg-S vibration of [Hg(SCN)4]2- in all investigated solvents suggest a regular tetrahedral structure of the ion in solution having much larger radius than corresponding HgX4 (X=Cl,Br,I) ions. 相似文献
977.
The fluorescence characteristics of the Schiff bases 2-(3-pyridylmethyliminornethyl)phenol (1), 2-(2 pyridyliminomethyl)phenol (2), N.N-bis(salicylidene)-2,3-pyridinediamine (3), N,N'-bis(salicylidene)-2,6-pyridinediamine (4) and 2-(2-amino-4-methoxymethyl-6-methyl-3-pyridylmethyliminomethyl)phenol (5) were studied in various solvents at different pH values. Corresponding quantum efficiencies were determined. Compound 1, which showed a tendency towards tautomeric mterconversion to ketoamine in polar protic solvents, was not fluorescent at pH < 8. The fluorescence of other compounds was very sensitive to solvent polarity and the pH of the medium. Compounds 2-4, preferably present as enolimines in all solvents, were not fluorescent in non-polar and moderately polar solvents, whereas weak emission was observed in polar solvents, like methanol, dimethylformamide and dioxane/water 1/1 (0.001 < Q < 0.072). A significant increase in Stokes shifts and in quantum efficiencies was noted as a result of increasing polarity of dioxane/water mixtures, indicating specific interactions with polar water molecules. The emission was promoted at acidic pH values where a pyridinium cation was formed (0.061 < Q < 0.519, in dioxane/water 1/1 at pH 3.4). Compound 5, which was a tautomeric mixture of enoiimine and cyclic diamine in all solvents, was fluorescent in polar as well as in non-polar media. The quantum efficiency varied dependent on the solvent and pH (0.023 <Q< 0.435). The cyclic diamine, i. e. the more rigid structure was supposed to be responsible for the fluorescence in non-polar and aprotic solvents as well as at neutral, and weakly basic pH values. 相似文献
978.
Abstract The emission spectra of isotopic BeO molecules as excited in low-pressure arc have been photographed in the region 300–350 nm at medium dispersion. The bands have been assigned to the c3II ? a3II system. The vibrational numbering was obtained from a study of the vibrational isotope effect. Vibrational constants for involved states are derived from least-squares fits of the measured bandhead wavenumbers. 相似文献
979.
M. Maćkowiak 《高压研究》2013,33(1-6):499-501
Abstract A variational correlated ground state wave-function theory is applied to investigate the high-pressure deformation of hydrogen-bond potential described by a double Morse potential functions. The evolution of the hydrogen bond potential with increasing pressure and the effects of deuterium isotope substitution on the quantum-fluctuation-driven phenomena are discussed. The theory was employed for predicting and interpreting the pressure dependence of the phase transition temperatue for KDP-like ferroelectrics and NQR-frequency coefficients for several deuterated and undeuterated crystals. 相似文献
980.
Vladan Čelebonović 《高压研究》2013,33(1-6):693-695
Abstract Using the mass and radius of Uranus, as determined by Voyager, and a particular semiclassical theory of dense matter, a model of its interior has been developed. Details of the model, the underlying theory and possible sources of discrepancies with recent work on this topic are briefly presented. 相似文献