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1.
Castro C Karney WL Valencia MA Vu CM Pemberton RP 《Journal of the American Chemical Society》2005,127(27):9704-9705
Density functional and coupled cluster calculations show that facile thermal configuration change in [12]annulene occurs via a twist-coupled bond-shifting mechanism. The transition state for this process is highly aromatic with M?bius topology. At the CCSD(T)/cc-pVDZ//BH&HLYP/6-311+G** level, the isomerization of tri-trans-[12]annulene 1a (CTCTCT) to its di-trans isomer 2 (CCCTCT) via such a mechanism has a barrier of 18.0 kcal/mol, in good agreement with earlier experiments. Two other aromatic M?bius bond-shifting transition states were located that result in configuration change for other [12]annulene conformers. This mechanism contrasts sharply with diradical configuration change for acyclic polyenes and with planar bond-shifting mechanisms generally assumed for annulenes. This constitutes evidence that neutral M?bius aromatic annulenes play a role in the dynamic processes of neutral [4n]annulenes. 相似文献
2.
J. L. Vučina 《Journal of Radioanalytical and Nuclear Chemistry》1996,214(1):29-39
The effect of the preparation conditions on the in vitro stability of99mTc (Sn)-pyrophosphate kit solution has been examined. To extend the shelf-life of the preparation, different methods of protection were tested. Nitrogen purging stabilizes the kit for at least 6 h after labeling when the content of99mTc-pertechnetate raises to about 5%. However, this method is ineffective in the presence of hydrogen peroxide. The protecting ability of two chemicals was also determined. Gentisic acid gave good results. In the presence of 50 g of gentisic acid per ml of the kit the content of pertechnetate was 1–2% throughout the examined time interval. To eliminate the influence of hydrogen peroxide (6 g per ml of the kit) about 100 g of gentisic acid is needed. N, N-diphenyl-p-phenylenediamine (DPPD) performs some protecting effect only when used in the samples protected by nitrogen purging. However its protecting ability is lower that in the case of gentisic acid. 相似文献
3.
Mobilities of H+ and H? in He and in H2, and of H+2 and H+3 in He, are calculated from ion-neutral potentials derived from theory and ion-beam scattering. Agreement with experiment is reasonable except for H? in H2 and H+2 in He, which present unexplained puzzles. 相似文献
4.
Ji-Myung Choi Huong Thu Vu Seong-Jin Shin Jun-Yong Ahn You-Jin Kim Sol Song Mi-Ran Han Jun-Haeng Lee Jong-Soo Kim Jonathan C. Knowles Hae-Hyoung Lee Ji-Sun Shin Jong-Bin Kim Jung-Hwan Lee 《Molecules (Basel, Switzerland)》2022,27(9)
Therapeutic iodoform (CHI3) is commonly used as a root-filling material for primary teeth; however, the side effects of iodoform-containing materials, including early root resorption, have been reported. To overcome this problem, a water-soluble iodide (NaI)-incorporated root-filling material was developed. Calcium hydroxide, silicone oil, and NaI were incorporated in different weight proportions (30:30:X), and the resulting material was denoted DX (D5~D30), indicating the NaI content. As a control, iodoform instead of NaI was incorporated at a ratio of 30:30:30, and the material was denoted I30. The physicochemical (flow, film thickness, radiopacity, viscosity, water absorption, solubility, and ion releases) and biological (cytotoxicity, TRAP, ARS, and analysis of osteoclastic markers) properties were determined. The amount of iodine, sodium, and calcium ion releases and the pH were higher in D30 than I30, and the highest level of unknown extracted molecules was detected in I30. In the cell viability test, all groups except 100% D30 showed no cytotoxicity. In the 50% nontoxic extract, D30 showed decreased osteoclast formation compared with I30. In summary, NaI-incorporated materials showed adequate physicochemical properties and low osteoclast formation compared to their iodoform-counterpart. Thus, NaI-incorporated materials may be used as a substitute for iodoform-counterparts in root-filling materials after further (pre)clinical investigation. 相似文献
5.
In the current contribution, we present a multi-scale constitutive model capturing macroscopic inelastic effects (like stress softening and permanent set) in soft tissues under cyclic loading. Soft biological tissues can be described as a biological composite material. The extracellular matrix is hereby reinforced by collagen fibers which themself are an assembly of collagen fibrils embedded in a proteoglycan (PG) rich matrix. Micro-damage induced by cyclic loading is treated by an interaction scenario between the fibrils and the PGs. At the low strain regime PGs promote sliding between fibrils [1] which leads to the yielding of statistical distributed overlapping segments. The breakage of the PG-bridges is defined by a decreasing PG-density. Due to the accumulated damage of the PG connections at high tissue strains, the strains at the fibril level increases. This finally drives the over-stretching of the fibrils, which is associated with a permanent rupture of the hydrogen bonds inside of the tropocollagen molecules [2]. The so obtained model is in line with recent experimental findings [1, 2] and was additionally validated against experimental data available in literature. (© 2015 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim) 相似文献
6.
Van H. Vu 《Journal of Graph Theory》1996,22(2):137-149
A graph is called of type k if it is connected, regular, and has k distinct eigenvalues. For example graphs of type 2 are the complete graphs, while those of type 3 are the strongly regular graphs. We prove that for any positive integer n, every graph can be embedded in n cospectral, non-isomorphic graphs of type k for every k ≥ 3. Furthermore, in the case k ≥ 5 such a family of extensions can be found at every sufficiently large order. Some bounds for the extension will also be given. © 1996 John Wiley & Sons, Inc. 相似文献
7.
The gauge symmetry group of any slave boson representation allows to gauge away the phase of bosonic fields. One benefit of this radial field formulation is the elimination of spurious Bose condensations when saddle-point approximation is performed. Within the Kotliar–Ruckenstein representation, three of the four bosonic fields can be radial while the last one has to remain complex. In this work, the procedure to carry out the functional integration involving constrained fermionic fields, complex bosonic fields, and radial bosonic fields is presented. The correctness of the representation is verified by exactly evaluating the partition function and the Green's function of the Hubbard model in the atomic limit. 相似文献
8.
We present the first realisation of ferromagnetic Fe nanotips. Studies of the field emitted beams of electrons and metallic ions above and under the Curie temperature Tc were made. We have observed a reversible splitting of the electron beams when the temperature crossed through Tc and multiple spot patterns for the emitted metallic ion beams. These phenomena were not observed with Fe microtips or non-magnetic nanotips and thus were correlated to a strong magnetic interaction at the atomic scale apex of the nanotips. The Fe nanotips constitute an atomic scale beam-splitter. 相似文献
9.
G. Wiesinger R. Pavlovec N. M. Hong N. T. Hien N. P. Thuy 《Hyperfine Interactions》1994,93(1):1531-1536
In order to monitor the peculiar temperature dependence of the magnetization of the compounds YCo4B and CeCo4B from an atomistic point of view, samples doped with 1%57Fe were studied by Mössbauer spectroscopy. From the two Co-sites present in this structure (2c, 6i), only the latter were found to be equipped by Fe. In the case of the Y-compound, the change of direction of the easy axis of magnetization could be confirmed. The broad maximum observed for the magnetization of the Ce-compound is not reflected by the57Fe hyperfine field. 相似文献
10.
We show here that field emission (FE) can be used to directly observe the vibration resonances nu(R) of carbon nanotubes (CNTs) and that the tension created by the applied field allows the tuning of these resonances by up to a factor of 10. The resonances are observable by the changes they create in the FE pattern or the emitted FE current. The tuning is shown to be linear in voltage and to follow from the basic physics of stretched strings. The method allows one to study the mechanical properties of individual multiwall carbon nanotubes within an ensemble and follow their evolution as the CNTs are modified. The tuning and detection should be useful for nanometric resonant devices. 相似文献