Totally regioselective hydrosilylation of functionalized terminal arylalkynes was achieved using PtCl2 associated with the air-stable and bulky Xphos ligand with various silanes. Regardless of the electronic nature of the substituents on the aromatic ring, a single β-(E)-vinylsilane was obtained in excellent yields. 相似文献
Ab initio transition dipole moments between states of the triplet manifold of NH radical are determined at the complete active space self-consistent field, followed by the internally contracted multireference singles plus doubles configuration interaction level of theory with a modified aug-cc-pVTZ basis set that accounts for valence-Rydberg interactions. This enables the computation of various radiative characteristics such as Einstein coefficients, radiative lifetimes, and oscillator strengths. These properties concern as well valence and Rydberg states. For the valence states, only the (0, 0) band of the A 3 Pi-X 3 Sigma(-) transition has received some important amount of attention. Data for the other transitions are rather scarce and sometimes inexistent. The results obtained in this work show good agreement with the available experimental data in comparison to other theoretical numbers reported in the literature. 相似文献
Five octahedral ruthenium(II) complexes with azoimine–quinoline (Azo) and α-diimine (L) ligands having the general formula [RuII(L)(Azo)Cl](PF6) (1–5) {Azo: PhN=NC(COMe)=NC9H6N, L = 4,4′-dimethoxy-2,2′-bipyridine (dmeb) (1), 4,4′-di-tertbutyl-2,2′-bipyridine (dtb) (2), 1,10-phenanthroline (phen) (3), 5-chlorophenanthroline (Clphen) (4), or 3,4,7,8-tetramethyl-1,10-phenanthroline (tmphen) (5)} were prepared by stepwise addition of the tridentate azoimine (H2Azo) and α-diimine (L) pro-ligands to RuCl3 in refluxing EtOH. The tridentate azoimine–quinoline ligands coordinate to ruthenium via the Azo-N′, N′-imine and N″-quinolone nitrogen atoms. The spectroscopic properties (IR, UV/Vis, 1H, 13C and 19F NMR) and electrochemical behavior of complexes 1–5 and the X-ray crystal structures of complexes 2 and 3 are presented. The coordination of Ru(II) to these strong π-acceptor ligands (Azo and L) results in a large anodic shift for the Ru(III/II) couples of 1.63–1.72 V versus NHE. The electronic spectra in MeCN and IR spectra in CH2Cl2 for complex 3 in its oxidized 3+ and reduced 3? forms were investigated. The calculated absorption spectrum of 3 in MeCN was used to assign the UV–Vis absorption bands. 相似文献
One of the most popular techniques for cancer detection is the nuclear medicine technique. The present research focuses on Platelet-12-lipoxygenase (P-12-LOX) as a promising target for treating and radio-imaging tumor tissues. Curcumin was reported to inhibit this enzyme via binding to its active site.
Results
A novel curcumin derivative was successfully synthesized and characterized with yield of 74%. It was radiolabeled with the diagnostic radioisotope technetium-99m with 84% radiochemical yield and in vitro stability up to 6 h. The biodistribution studies in tumor bearing mice confirmed the high affinity predicted by the docking results with a free binding energy value of (ΔG ?50.10 kcal/mol) and affinity (13.64 pki) showing high accumulation in solid tumor with target/non-target ratio >6.
Conclusion
The newly synthesized curcumin derivative, as a result of a computational study on platelet-12 lipoxygenase, showed its excellent free binding energy (?G ?50.10 kcal/mol) and high affinity (13.64 pKi). It could be an excellent radio-imaging agent that targeting tumor cells via targeting of P-12-LOX.
Graphical abstract This novel curcumin derivative was successfully synthesized and radiolabeled with technetium-99m and biologically evaluated in tumor bearing mice that showed high accumulation in solid tumor with target/non-target ratio >6 confirming the affinity predicted by the docking results. Predicted binding mode of a new curcumin derivative in complex with 12-LOX active site. b Curcumin itself in the 12-LOX active site biological distribution of 99mTc-curcumin derivative complex in solid tumor bearing Albino mice
We propose a piecewise-linear, time-stepping discontinuous Galerkin method to solve numerically a time fractional diffusion equation involving Caputo derivative of order μ ∈ (0, 1) with variable coefficients. For the spatial discretization, we apply the standard continuous Galerkin method of total degree ≤ 1 on each spatial mesh elements. Well-posedness of the fully discrete scheme and error analysis will be shown. For a time interval (0, T) and a spatial domain Ω, our analysis suggest that the error in \(L^{2}\left ((0,T),L^{2}({\Omega })\right )\)-norm is \(O(k^{2-\frac {\mu }{2}}+h^{2})\) (that is, short by order \(\frac {\mu }{2}\) from being optimal in time) where k denotes the maximum time step, and h is the maximum diameter of the elements of the (quasi-uniform) spatial mesh. However, our numerical experiments indicate optimal O(k2 + h2) error bound in the stronger \(L^{\infty }\left ((0,T),L^{2}({\Omega })\right )\)-norm. Variable time steps are used to compensate the singularity of the continuous solution near t = 0. 相似文献
Reactions of 4‐arylhydrazono‐2‐methylthio‐imidazolin‐5(1H)‐one 3 with various hydrazonoyl halides 1 proved to be site‐selective and yielded the respective imidazo[2,1‐c][1,2,4]triazole derivatives 8 . The structure of the latter was elucidated by X‐ray analysis and the mechanism of the studied reactions was discussed. 相似文献
We first reported the operation of a relativistic backward-wave oscillator (BWO) in the so-called cross-excitation regime in 1998. This instability, whose general properties were predicted earlier through numerical studies, resulted from the use of a particularly shallow rippled-wall waveguide [slow wave structure (SWS)] that was installed in an experiment to diagnose pulse shortening in a long-pulse electron beam-driven high-power microwave (HPM) source. This SWS was necessary to accommodate laser interferometry measurements along the SWS during the course of microwave generation. Since those early experiments, we have studied this regime in greater detail using two different SWS lengths. We have invoked time-frequency analysis, the smoothed-pseudo Wigner-Ville distribution in particular, to interpret the heterodyned signals of the radiated power measurements. These recent results are consistent with earlier theoretical predictions for the onset and voltage scaling for this instability. This paper presents data for a relativistic BWO operating in the single-frequency regime for two axial modes, operating in the cross-excitation regime, and discusses the interpretation of the data, as well as the methodology used for its analysis. Although operation in the cross-excitation regime is typically avoided due to its poorer efficiency, it may prove useful for future HPM effects studies 相似文献
Many researchers examined the existence of global attractors for various types of first and second order lattice dynamical
systems. Here we prove the existence of a global attractor for a new type of second order lattice dynamical systems in the
Hilbert space l2×l2. For specific choices of the linear operators this system can be regraded as a spatial discretization of a continuous damped
nonlinear Boussinesq equation on ℝm,m≥1.
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K-shell spectra of solid Al excited by petawatt picosecond laser pulses have been investigated at the Vulcan PW facility. Laser pulses of ultrahigh contrast with an energy of 160 J on the target allow studies of interactions between the laser field and solid state matter at 1020 W/cm2. Intense X-ray emission of KK hollow atoms (atoms without n = 1 electrons) from thin aluminum foils is observed from optical laser plasma for the first time. Specifically for 1.5 μm thin foil targets the hollow atom yield dominates the resonance line emission. It is suggested that the hollow atoms are predominantly excited by the impact of X-ray photons generated by radiation friction to fast electron currents in solid-density plasma due to Thomson scattering and bremsstrahlung in the transverse plasma fields. Numerical simulations of Al hollow atom spectra using the ATOMIC code confirm that the impact of keV photons dominates the atom ionization. Our estimates demonstrate that solid-density plasma generated by relativistic optical laser pulses provide the source of a polychromatic keV range X-ray field of 1018 W/cm2 intensity, and allows the study of excited matter in the radiation-dominated regime. High-resolution X-ray spectroscopy of hollow atom radiation is found to be a powerful tool to study the properties of high-energy density plasma created by intense X-ray radiation. 相似文献