新药炎琥宁的碳氢NMR信号全归属

炎琥宁为中药提取物穿心莲内酯经结构改造后获得的一个抗菌、抗病毒新药,本文应用1D NMR和脉冲梯度场2D NMR实验技术（gCOSY,gHSQC,gHSQC-TOCOSY,gHMBC）对其结构进行了研究,并首次对其¹H NMR、¹³C NMR谱信号进行了全归属.     

Trace Distance of Remote State Preparation Through Noisy Channels

In this paper, we study remote state preparation (RSP) by w state through noisy channels. The trace distance is used to describe how close the original state is to the output state. Studies show the trace distance is a function of decohenrence rates and angles of the state to be prepared. At the same time, we investigate the influence of different types of noises on the trace distance and find the various types of noises have different degrees of influence on the trace distance for a definite qubit. We also study changes of the trace distance against polar and azimuthal angles.     

Reaction mechanism of ammonia oxidation over RuO2(1 1 0): A combined theory/experiment approach

Combining state-of-the-art density functional theory (DFT) calculations with high resolution core level shift spectroscopy experiments we explored the reaction mechanism of the ammonia oxidation reaction over RuO₂(1 1 0). The high catalytic activity of RuO₂(1 1 0) is traced to the low activation energies for the successive hydrogen abstractions of ammonia by on-top O (less than 73 kJ/mol) and the low activation barrier for the recombination of adsorbed O and N (77 kJ/mol) to form adsorbed NO. The NO desorption is activated by 121 kJ/mol and represents therefore the rate determining step in the ammonia oxidation reaction over RuO₂ (1 1 0).     

The Ensemble Quantum State of a Single Particle

The derivation of the statistical nature of the quantum mechanical wave function is presented within the formalism of quantum mechanics and the second quantization. The statistical wave function may be derived for non relativistic bosons, non relativistic fermions, and relativistic bosons by employing the commuting field operator . For relativistic electrons a strictly anticommuting must be employed to derive the statistical wave function (spinor). The discussion at the end of the paper aims to show the physical plausibility of a statistical wave function.     

Preparation and characterization of carbamoylphosphonate(CMPO) silane grafted on various mesoporous silicas

The carbamoylphosphosphonate silane (CMPO analogue; 2-(diphenylphosphoryl)-N-(3-(triethoxysilyl)propyl) acetamide) modified mesoporous silica was prepared via a post-synthesis grafting method for the effective purification of rare earth elements. The guest CMPO analogue was synthesized by direct coupling reaction of 2-(diphenylphosphoryl) acetic acid and 3-(triethoxysilyl)propan-1-amine. Various mesoporous silicates such as MCM-41, SBA-15, or amorphous silica nanoparticles were adopted as host materials. The resulting surface-modified mesoporous materials were characterized with respect to their structural integrity, surface area, and pore size and the concentration of the CMPO silane species. These CMPO functionalized periodic mesostructured silicates offer the potential of applications as catalysts, sensors, or environmental sorbents.     

酸蚀与紫外激光预处理结合提高熔石英损伤阈值

采用HF酸刻蚀和紫外激光预处理相结合的方式提升熔石英元件的负载能力,用质量分数为1%的HF缓冲溶液对熔石英刻蚀1~100 min,综合透过率、粗糙度和损伤阈值测试结果,发现刻蚀时间为10 min的熔石英抗损伤能力最佳。采用355 nm紫外激光对HF酸刻蚀10 min的熔石英进行预处理,结果表明：紫外预处理能量密度在熔石英零损伤阈值的60%以下时,激光损伤阈值单调递增;能量到达80%时,阈值反而低于原始样片的损伤阈值。适当地控制酸蚀时间和紫外激光预处理参数能有效提高熔石英的抗损伤能力。     

Tracking and controlling unstable steady states of dynamical systems

An adaptive controller for stabilization of unknown unstable steady states (spirals, nodes and saddles) of nonlinear dynamical systems is considered and its robustness under the changes of the location of the fixed point in the phase space is demonstrated. An analog electronic controller, based on a low-pass filter technique, is described. It can be easily switched between a stable and an unstable mode of operation for stabilizing either spirals/nodes or saddles, respectively. Numerical and experimental results for two autonomous systems, the damped Duffing–Holmes oscillator and the chaotic Lorenz system, are presented.     

A study of the headgroup motion of sphingomyelin using 31P NMR and an analytically soluble model

A 31P NMR investigation has been carried out of the headgroup dynamics of sphingomyelin molecules in bilayers for the L alpha and L beta' phases. The resulting line shapes have been analysed in terms of a reduced-parameter model, using van Faassen's method for obtaining an analytic solution to first-order stochastic differential equations to simulate the line shapes of oriented and non-oriented samples. Our treatment results in good fits to measured data but using fewer parameters than traditional methods. Angles and correlation times (tau parallel and tau perpendicular) describing the geometry and dynamics of the headgroup are obtained by optimising the agreement between simulated and experimental data. The results are contrasted with those obtained for the lecithins DMPC and DPPC using a similar analysis. Not only are tau parallel and tau perpendicular now equal in value for the L alpha phase, but this value is also found to be nearly four times larger than the longest correlation time for the lecithins. We interpret this as evidence of inter- and intramolecular hydrogen bonding in the L(alpha) phase of sphingomyelin. In the L beta' phase of sphingomyelin, however, although tau(parallel) and tau(perpendicular) remain equal their value is now 32% smaller than that of the lecithins in the same phase. This indicates less difference between the fluidities in the headgroup region of the two phases of sphingomyelin as compared to that of the lecithins. Another significant difference between the L beta' phases is that the tilt angle for sphingomyelin is found to be nearly twice as large as for the lecithins. We argue that these combined observations point to the existence of hydrogen bonding in this phase also. Again in contrast to our previous work on lecithins, our results provide evidence of a negative diamagnetic anisotropy in sphingomyelin molecules, even in the L beta' phase. This is provided for in our model by the assumption that our unoriented samples consist of prolate ellipsoidal liposomes whose major axes are oriented parallel to the static magnetic field. The apparently different diamagnetic behaviour of sphingomyelin in the present work is due to the higher static field used rather than any intrinsic difference in this respect between sphingomyelin and the lecithins DMPC and DPPC.     

An NMR, IR and theoretical investigation of (1)H chemical shifts and hydrogen bonding in phenols

The change in (1)H NMR chemical shifts upon hydrogen bonding was investigated using both experimental and theoretical methods. The (1)H NMR spectra of a number of phenols were recorded in CDCl(3) and DMSO solvents. For phenol, 2- and 4-cyanophenol and 2-nitrophenol the OH chemical shifts were measured as a function of concentration in CDCl(3). The plots were all linear with concentration, the gradients varying from 0.940 (phenol) to 7.85 (4-cyanophenol) ppm/M because of competing inter- and intramolecular hydrogen bonding. Ab initio calculations of a model acetone/phenol system showed that the OH shielding was linear with the H...O=C distance (R) for R < 2.1 A with a shielding coefficient of - 7.8 ppm/A and proportional to cos(2)phi where phi is the H...O=C--C dihedral angle. Other geometrical parameters had little effect. It was also found that the nuclear shielding profile is unrelated to the hydrogen bonding energy profile. The dependence of the OH chemical shift on the pi density on the oxygen atom was determined as ca 40 ppm/pi electron. This factor is similar to that for NH but four times the value for sp(2) hybridized carbon atoms. The introduction of these effects into the CHARGE programme allowed the calculation of the (1)H chemical shifts of the compounds studied. The CHARGE calculations were compared with those from the ACD database and from GIAO calculations. The CHARGE calculations were more accurate than other calculations both when all the shifts were considered and also when the OH shifts were excluded. The calculations from the ACD and GIAO approaches were reasonable when the OH shifts were excluded but not as good when all the shifts were considered. The poor treatment of the OH shifts in the GIAO calculations is very likely due to the lack of explicit solvent effects in these calculations.