共查询到20条相似文献,搜索用时 62 毫秒
1.
Niki Baccile Anna Fischer Beatriz Julián-López David Grosso Clément Sanchez 《Journal of Sol-Gel Science and Technology》2008,47(2):119-123
Core-shell and homogeneous distributions of functionalized cerium oxide nanoparticles within spray-dried mesostructured silica
spheres are achieved by modification of synthesis parameters such as the templating agent and nanoparticle capping functions.
Electronic supplementary material The online version of this article (doi:) contains supplementary material, which is available to authorized users.
相似文献
Clément Sanchez (Corresponding author)Email: |
2.
3.
Kuz'min VE Muratov EN Artemenko AG Gorb L Qasim M Leszczynski J 《Journal of computer-aided molecular design》2008,22(10):747-759
The present study applies the Hierarchical Technology for Quantitative Structure–Activity Relationships (HiT QSAR) for (i)
evaluation of the influence of the characteristics of 28 nitroaromatic compounds (some of which belong to a widely known class
of explosives) as to their toxicity; (ii) prediction of toxicity for new nitroaromatic derivatives; (iii) analysis of the
effects of substituents in nitroaromatic compounds on their toxicity in vivo. The 50% lethal dose concentration for rats (LD50) was used to develop the QSAR models based on simplex representation of molecular structure. The preliminary 1D QSAR results
show that even the information on the composition of molecules reveals the main tendencies of changes in toxicity. The statistic
characteristics for partial least squares 2D QSAR models are quite satisfactory (R
2 = 0.96–0.98; Q
2 = 0.91–0.93; R
2
test = 0.89–0.92), which allows us to carry out the prediction of activity for 41 novel compounds designed by the application
of new combinations of substituents represented in the training set. The comprehensive analysis of toxicity changes as a function
of substituent position and nature was carried out. Molecular fragments that promote and interfere with toxicity were defined
on the basis of the obtained models. It was shown that the mutual influence of substituents in the benzene ring plays a crucial
role regarding toxicity. The influence of different substituents on toxicity can be mediated via different C–H fragments of
the aromatic ring.
Electronic supplementary material The online version of this article (doi:) contains supplementary material, which is available to authorized users.
相似文献
Jerzy LeszczynskiEmail: |
4.
Vaporization enthalpies for the isomeric diazines were discussed within the context of recent measurements and estimation
techniques. It is suggested that pyridazine shows enigmatic behavior.
相似文献
Joel F. Liebman (Corresponding author)Email: |
5.
The estimation of electrochemical quartz crystal microbalance (EQCM) frequencies from a given cyclic voltammetric data is analysed using underpotential deposition (UPD) of metals as an illustrative process. The crucial role played by the surface roughness of electrodes and electrosorption valency of the depositing species is pointed out. The computed EQCM frequency shifts for the UPD of Cd and Tl on polycrystalline Ag electrodes are in satisfactory agreement with the experimental data.
相似文献
M. V. SangaranarayananEmail: |
6.
Guy Yardeni Israel Zilbermann Eric Maimon Haim Cohen Dan Meyerstein 《Research on Chemical Intermediates》2009,35(4):543-554
A new CeIII complex was synthesized by mixing the ligand “dioxocyclam” with CeIII ions at pH 8.0 and its redox properties were investigated.
相似文献
Dan Meyerstein (Corresponding author)Email: |
7.
Yan Gao Sabrina Reischmann Johannes Huber Tobias Hanke Rudolf Bratschitsch Alfred Leitenstorfer Stefan Mecking 《Colloid and polymer science》2008,286(11):1329-1334
Single semiconductor quantum dots were embedded into polymer particles with diameters below 0.1 μm by an emulsion polymerization
procedure or via a secondary dispersion approach. The photoluminescence properties of the nanocrystals are retained upon encapsulation,
as demonstrated by fluorescence confocal microscopy.
相似文献
Stefan MeckingEmail: |
8.
H. P. Zhang L. C. Yang L. J. Fu Q. Cao D. L. Sun Y. P. Wu R. Holze 《Journal of Solid State Electrochemistry》2009,13(10):1521-1527
Recent progress in studies of several types of core-shell structured electrode materials, including TiO2/C, Si/C, Si/SiO
x
, LiCoO2/C, and LiFePO4/C nanocomposites, including details of their preparation and their electrochemical performance is briefly reviewed. Results
clearly show that the coating shell can effectively prevent the aggregation of the nanosized cores, which are the electrochemically
active materials. In addition, the diffusion coefficients of lithium ions can be increased, and the reversibility of lithium
intercalation and deintercalation is improved. As a result, the cycling behavior is greatly improved. The reviewed results
suggest that core-shell nanocomposites are a good starting point for further development of new promising electrode materials.
相似文献
Y. P. WuEmail: |
R. Holze (Corresponding author)Email: |
9.
Saad Alshehri John Burgess Colin D. Hubbard Christopher J. Jones Amit K. Das 《Transition Metal Chemistry》2008,33(4):417-420
The kinetics of substitution by alcohols and by aniline at [tris(3,5-dimethylpyrazolyl)hydroborato]molybdenum nitrosyl dihalides in toluene solution at 298.2 K and at atmospheric pressure
are reported and interpreted in terms of an associative mechanism.
相似文献
Colin D. HubbardEmail: |
10.
The kinetic of the sol–gel hydrolysis and polycondensation reactions of a chiral ORMOSIL precursor was investigated by LCMS
technique as a function of water excess and pH. While the amount of water does not significantly change the kinetics, the
reactions strongly depend on the [H]+ concentration. At pH ≤ 3, the hydrolysis is very fast and the conversion of the precursor is completed within less than 1
h whereas at 80% of the precursor is still present after 50 h at pH = 3.5. This kinetic study allows to define a set of initial
conditions and time ranges required to provide good optical quality dip coated films .
相似文献
L. GuyEmail: |
11.
Bonding analysis in β-diketiminate boron and related systems has been performed. For the optimized geometries (MP2/aug-cc-pVTZ),
the post-SCF electron density function has been produced and its topological parameters have been analyzed according to Atoms in Molecules
Quantum Theory approach. The B–N bond has characteristics similar to those found for TM–ligand bonding. The symmetric character
of the B–N interaction found for the β-diketiminate boron results from the fully π-electron delocalized character of the β-diketiminate moiety. If the π-electron system in NCCCN sequence of bonds is localized, the asymmetric B–N bonding is enforced.
Electronic supplementary material The online version of this article (doi:) contains supplementary material, which is available to authorized users.
相似文献
Marcin PalusiakEmail: |
12.
René Dybkaer 《Accreditation and quality assurance》2007,12(12):661-663
Terminology within a small laboratory community can be informal without danger of misunderstanding, but communication with
a wider audience and not least in publications, needs unequivocal terms for defined concepts. As an example, the many meanings
of “concentration” are explored to present a systematic nomenclature, including a concept diagram.
相似文献
René Dybkaer |
13.
Pavel A. Zagrebin Galina A. Tsirlina Renat R. Nazmutdinov Oleg A. Petrii Michael Probst 《Journal of Solid State Electrochemistry》2006,10(3):157-167
The advantages of corrected Marcus plots as compared to the more traditional corrected Tafel plots are discussed and illustrated
by the treatment of experimental data. The procedures are proposed to avoid the uncertainties of EDL correction and to estimate
the reliable values of transmission coefficient and total reorganization energy. Special emphasis is placed on the diagnostics
of activationless reactions in frames of the same method.
Dedicated to Professor M.A. Vorotyntsev on the occasion of his 60th birhtday.
相似文献
Galina A. TsirlinaEmail: |
14.
A method is described to calculate and visualize the interaction forces of ligand-receptor complexes. Starting from an X-ray
crystallographic structure, a “thawing” procedure results in a force-field energy-minimized geometry which is close to the
crystallographic starting point. By subtracting non-bonded interactions of the ligand with each amino acid residue and using
the resulting force vectors to describe the slope of the remaining potential, two types of interaction force diagrams are
created; the first shows the direction of the force vectors in 3D and the second shows the magnitude of the force vectors.
The latter representation leads to definition of an ‘Interaction Force Fingerprint’ (IFFP) which is characteristic of the
ligand-receptor binding. IFFPs are used to discuss ligand binding in the human estrogen receptors ERα and ERβ, and provide
new insight into ligand selectivity between receptor isoforms.
Electronic supplementary material The online version of this article (doi:) contains supplementary material, which is available to authorized users.
相似文献
Hooman ShadniaEmail: |
15.
Attila Sipos Miklós Tóth Franziska K. U. Mueller Jochen Lehmann Sándor Berényi 《Monatshefte für Chemie / Chemical Monthly》2009,140(4):473-478
Abstract The synthesis of 4H-thiochromene derivatives of apomorphines, a novel class of isoquinoline alkaloid-related compounds, has been achieved by
different O-dealkylation methods applied on previously published heteroring-fused aporphinoids. Detailed DFT study has been presented
regarding the mechanism of the L-selectride-mediated multiple O-dealkylation of a seven-ring aporphine analogue. Dopamine-binding tests confirmed the essential function of 11-hydroxy moiety
of the aporphine skeleton and revealed a remarkable D1 over D2 specificity for the derivative having the 4H-thiochromene ring system attached to positions 2 and 3 of the aporphine backbone.
Graphical Abstract
相似文献
Attila SiposEmail: |
16.
17.
Michael Thompson 《Accreditation and quality assurance》2008,13(8):479-482
The currently recommended design of collaborative trials (interlaboratory method performance studies) is examined in relation
to the usefulness of the resulting statistics. It is suggested that larger experiments, without duplicate analysis, would
be more informative.
相似文献
Michael ThompsonEmail: |
18.
The molecular geometries, relative stabilities, binding energies, and dissociation energies of NaDyBr4 and its molecular ion are discussed. Both the bidentate and tridentate isomers are stable for the neutral species, while
only the bidentate form is stable for NaDyBr4
+.
相似文献
Magdolna Hargittai (Corresponding author)Email: |
19.
Hitoshi Shirase Yurie Miura Yutaka Fukuda 《Monatshefte für Chemie / Chemical Monthly》2009,140(7):807-814
Abstract Mixed-ligand NiII complexes have been synthesized with 1,3-diketonate and bulky tri- or tetra-amine ligands. Their structures were determined
by X-ray crystallography, and solvatochromic behavior was examined by UV–vis–NIR spectroscopy. Steric effects of the bulky
ligands on the coordination distances and spectral properties are discussed.
Graphical Abstract
相似文献
Yutaka FukudaEmail: |
20.
Hinne Hettema 《Foundations of Chemistry》2008,10(2):135-142
Michael Weisberg’s recent 2007 paper on the chemical bond makes the claim that the chemical notion of the covalent bond is
in trouble. This note casts doubts on that claim.
相似文献
Hinne HettemaEmail: |