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91.
Ability of aroylhydrazones to change conformation upon interaction with light makes them promising candidates for molecular switches. Isomerization can be controlled through complexation with selected metal ions which bind with different affinity. N′‐[1‐(2‐hydroxyphenyl)ethyliden]iso‐nicotinoylhydrazide (HAPI) is an example of a dual‐wavelenght photoswitching molecule, whose complexation with metal ions was recently experimentally investigated (Franks et al. J. Inorg. Chem. 2014, 53, 1397). In this contribution, complexes between HAPI and K+, Ca2+, Mn2+, Fe2+, Fe3+, Cu+, Cu2+, and Zn2+ ions were investigated using Density Functional Theory, Natural Bond Order analysis, and Quantum Theory of Atoms in Molecules. The most important parameters that determine complex stability are found to be ion radius and charge transferred from ligands to the ion: smaller ion radii and larger CT values characterize formation of more stable complexes. Our results explain experimentally observed effect of different metal ions on photoisomerization through determination of metal ion affinity (MIA): photoisomerization is inhibited if MIA exceeds 100 kcal/mol; for MIA between 50 and 100 kcal/mol excess of metal ions prevents isomerization, whereas in case of MIA below 50 kcal/mol metal ions have no influence on light–HAPI interaction. © 2015 Wiley Periodicals, Inc. 相似文献
92.
Milena H. Lauer Marcelo H. Gehlen Karen de Jesus Roberto G. S. Berlinck 《Journal of fluorescence》2014,24(3):745-750
The emission spectra, quantum yields and fluorescence lifetimes of citrinin in organic solvents and hydrogel films have been determined. Citrinin shows complex fluorescence decays due to the presence of two tautomers in solution and interconversion from excited-state double proton transfer (ESDPT) process. The fluorescence decay times associated with the two tautomers have values near 1 and 5 ns depending on the medium. In hydrogel films of agarose and alginate, fluorescence imaging showed that citrinin is not homogeneously dispersed and highly emissive micrometer spots may be formed. Fluorescence spectrum and decay analysis are used to recognize the presence of citrinin in hydrogel films using confocal fluorescence microscopy and spectroscopy. 相似文献
93.
The presented study provides a possibility to create ultrafiltration (UF), polyacrylonitrile(PAN)/butadiene-acrylonitrile elastomer (BNR)/N,N-dimethylformamide (DMF) membranes. Influence of different concentrations of the elastomer on the formation of a more porous structure was studied and compared with that observed using membranes made of polyacrylonitrile. Specific influence of copper ions in a solution of polymers on the formation of an asymmetric selective layer was also monitored. The study was conducted to prepare membranes with high efficiency in emulsion and colloidal systems separation. 相似文献
94.
Cavalli S Carbajo D Acosta M Lope-Piedrafita S Candiota AP Arús C Royo M Albericio F 《Chemical communications (Cambridge, England)》2012,48(43):5322-5324
Aniline-catalyzed oxime chemistry was employed to conjugate a γ-amino-proline-derived cell penetrating peptide to superparamagnetic iron oxide nanoparticles (SPIONs). Internalization of the novel nanoconjugate into HeLa cells was found to be remarkably higher compared to the analogous TAT-SPION conjugate. 相似文献
95.
We analyze the motion of a particle on random lattices. Scatterers of two different types are independently distributed among the vertices of such a lattice. A particle hops from a vertex to one of its neighboring vertices. The choice of neighbor is completely determined by the type of scatterer at the current vertex. It is shown that on Poisson and vectorizable random triangular lattices the particle will either propagate along some unbounded strip or be trapped inside a closed strip. We also characterize the structure of a localization zone contained within a closed strip. Another result shows that for a general class of random lattices the orbit of a particle will be bounded with probability one. 相似文献
96.
97.
Lau Cher Hon Cervini Raoul Clarke Stephen R. Markovic Milena Ginic Matisons Janis G. Hawkins Stephen C. Huynh Chi P. Simon George P. 《Journal of nanoparticle research》2008,10(1):77-85
Nanosized powders of Ti-Nb oxide core-shell nanocrystals with atomic ratios of Nb/Ti = 0.11, 0.25, and 0.38 have been prepared
by two preparation routes. The first route was co-precipitation, followed by␣annealing, using NbCl5 as a source of Nb. The second route was coating of pure TiO2 nanocrystals by Nb-isopropoxide in liquid medium, followed by impregnation of the Nb into the nanoparticles by annealing.
Both methods yielded anatase nanocrystals with a Nb-rich shell and a core, which had much lower Nb loadings. The anatase structure
solid solution (with Nb incorporated) was stable under annealing up to 760°C. The particle size remained within the nanometric
scale (<50 nm) under heat-treatment up to 760°C. It has been shown that the fabricated powders can be redispersed in aqueous media
by simple ultrasound treatment, resulting in nanosized dispersions. Using a variety of analytical techniques, including depth
profiling of single nanocrystallites by AES combined with sputtering by Ar ions, the mechanism of the core-shell structure
creation was studied. It is proposed that the formation of the core-shell structure is governed by solubility limitations
in the co-precipitation route and by solubility and diffusion limitations in the coating-incorporation route. 相似文献
98.
Dragan Manasijevi? Duško Mini? Iwao Katayama Desimir Petkovi? 《Journal of Physics and Chemistry of Solids》2009,70(9):1267-1273
Binary thermodynamic data, successfully used for phase diagram calculations of binary systems Bi-Ga, Bi-Sn, and Ga-Sn, were used for prediction of phase equilibria in ternary Bi-Ga-Sn system. The thermodynamic functions, such as enthalpy of formation and activity, were calculated using the Redlich-Kister-Muggianu model and compared with experimental data reported in the literature. The liquidus surface, invariant equilibria and three vertical sections with molar ratio Ga:Sn=1, Bi:Sn=1 and Bi:Ga=1 of the Bi-Ga-Sn ternary system were calculated by the CALPHAD method. Alloys, situated along three calculated vertical sections, were investigated by Differential Scanning Calorimetry (DSC). The experimentally determined phase transition temperatures were compared with calculation results and good mutual agreement was noticed. 相似文献
99.
Nikolay Kutev Natalia Kolkovska Milena Dimova 《Mathematical Methods in the Applied Sciences》2016,39(9):2287-2297
A new ordinary differential inequality without global solutions is proposed. Comparison with similar differential inequalities in the well‐known concavity method is performed. As an application, finite time blow up of the solutions to nonlinear Klein–Gordon equation and generalized Boussinesq equation is proven. The initial energy is arbitrary high positive. The structural conditions on the initial data generalize the assumptions used in the literature for the time being. Copyright © 2015 John Wiley & Sons, Ltd. 相似文献
100.
Bryan N.S. Pinto Milena G. Teixeira Elson S. Alvarenga 《Magnetic resonance in chemistry : MRC》2020,58(6):559-565
Phtalides are secondary metabolites found in several fungi with a wide range of biological activities. A novel phthalide analog was synthesized by Diels–Alder reaction between cyclopentadiene and 3,4-dichlorofuran-2(5H)-one. Quantum mechanical calculations were used in conjunction with the spectrometric methods to determine the structure of the title compound. The calculated NMR chemical shifts for eight candidate pairs of enantiomers were compared with the experimental NMR chemical shifts applying the DP4 probability and mean absolute errors methodology. DP4 analysis using 1H and 13C NMR chemical shifts without assignment of the signals presented 100% probability for the correct candidate structure 3d , proving the consistency of the method even without spectra interpretation. Results from theoretical calculation and NMR spectra interpretation were in agreement to the structure of rac-(3aR,4S,4aS,5R,8S,8aR,9R,9aS)-3a,9a-dichloro-3a,4,4a,5,8,8a,9,9a-octahydro-4,9:5,8-dimethanonaphtho[2,3-c]furan-1(3H)-one. 相似文献