Theoretical study of the thermal rearrangement of chloromethylsilanes, and its mechanism

The thermal rearrangement reactions of chloromethylsilane, (chloromethyl)dimethylsilane, and (chloromethyl)vinylsilane have been studied by use of the density functional theory method at the B3LYP/6-311G(d, p) level. The structures of the reactants, transition states, and the products were determined and fully optimized. The geometries of the different stationary points and the harmonic vibrational frequencies were calculated at the same level. The results showed that thermal rearrangement of the chloromethylsilanes occurred via one pathway. The chlorine atom migrated from the carbon atom to the silicon atom, and the hydrogen atom migrated simultaneously from the silicon atom to the carbon atom through a double-three-membered-ring transition state, forming methylchlorosilane, trimethylchlorosilane, and vinylmethylchlorosilane. The energy barriers of the three rearrangements calculated at the B3LYP/6-311G(d, p) level were 217.4, 201.6, and 208.7 kJ mol^?1, respectively. The effects of alkyl substituents on silicon atom are discussed. Changes of thermodynamic functions, equilibrium constant, and reaction rate constant were calculated in accordance with Eyring transition-state theory over the temperature range 400–1,500 K.     

不同种类羧酸钠对草酸钙结晶过程中晶相的影响

采用X射线衍射法研究了水溶液中不同种类羧酸钠对尿结石主要成份草酸钙结晶的影响，这些羧酸钠分别为含有一、二、三和四个羧基的羟基乙酸钠（NaGly）、酒石酸钠（Na2Tart）、柠檬酸钠（Na3Cit）和EDTA二钠盐（Na2EDTA）.结果表明，随着羧酸钠浓度的增加，草酸钙的晶相均发生规律性的变化：从最稳定的一水草酸钙（COM），到不稳定的二水草酸钙（COD），最后转化为次稳定的三水草酸钙（COT）.不同结构羧酸钠抑制COM生长、促进COD生成的顺序为:Na3Cit >Na2Tart >Na2EDTA >NaGly.该结果将为临床上选择防结石药物提供新的思路.     

LD side-pumped Nd:GGG CW laser operating at 1110 and 1105 nm dual wavelengths and 1110 nm single wavelength

A diode-side-pumped continuous-wave Nd:GGG laser operating at dual-wavelength (1110 and 1105 nm) and single wavelength of 1110 nm is demonstrated for the first time. The maximum output power of the 1110 and 1105 nm dual-wavelength operation is 13.2 W. By adjusting the orientation of an insertion mirror, the relative intensities of the two wavelengths can be changed. Thus single wavelength operation at 1110 nm is obtained, and the output power is 9.6 W.     

The closed-orbit and the photoabsorption spectra of lithium atom in varying＇magnetic fields

Using a simple analytic formula from closed orbit theory, we have calculated the photoabsorption spectra of Li atom in different magnetic fields. Closed orbits in the corresponding classical system have also been obtained for B=5.96T.We demonstrate schematically that the closed orbits disappear gradually with the decrease of the magnitude of the magnetic field. This gives us a good method to control the closed orbits in the corresponding system by changing the magnetic field, and thus changing the peaks in the photoabaorption spectra. By comparing the photoabsorption spectra of Li atom with those of hydrogen case, we find the core-scattered effects play an important role in multi-electron Rydberg atoms.     

First-principles investigation of chemical modification on two-dimensional iron–phthalocyanine sheet

Successful synthesis of single iron–phthalocyanie(FePc) framework layer on substrate and its transferrable properties open the door for decorating the separately distributed transition metals for exploring the diverse properties. We have studied the effects of chemical modification on two-dimensional FePc organometallic framework with density functional theory. For simplicity, the non-metal atoms with variant valence electrons are used as prototypes to estimate the effects from chemical modifications with different functional groups. The thermo-stabilities of the non-metal atom decorated complex sheet materials have been estimated by the first-principles constant energy molecular dynamic simulations. Upon the nonmetal atom adsorption, the magnetic moment could be changed from 2 μBto 0, 1, 2, and 3 μBper unit cell for the case of tetra-, penta-, hexa-, and hepta-valent non-metal modifications, respectively, showing interesting promise to tailor its magnetic properties for potential applications.     

Linear analysis of degree correlations in complex networks

Many real-world networks such as the protein–protein interaction networks and metabolic networks often display nontrivial correlations between degrees of vertices connected by edges. Here, we analyse the statistical methods used usually to describe the degree correlation in the networks, and analytically give linear relation in the degree correlation. It provides a simple and interesting perspective on the analysis of the degree correlation in networks, which is usefully complementary to the existing methods for degree correlation in networks. Especially, the slope in the linear relation corresponds exactly to the degree correlation coefficient in networks, meaning that it can not only characterize the level of degree correlation in networks, but also reflects the speed that the average nearest neighbours’ degree varies with the vertex degree. Finally, we applied our results to several real-world networks, validating the conclusions of the linear analysis of degree correlation. We hope that the work in this paper can be helpful for further understanding the degree correlation in complex networks.     

Study on improving output capability of high-power lasers providing short pulses by using different laser glasses together in the amplifier chain

We have discussed the optical and laser properties of different laser glass types. According to the properties of the gain and the B integral in the high-power laser amplifier chain, an optimal configuration is pointed out to improve the output capability at short pulses based on reducing nonlinear refractive index n₂. In this way, high gain glasses and low n₂ glasses are used in different amplifier stages simultaneously. The simulated results show that on the condition that the maximal output energies of both the configurations are same at 3 and 5 ns, the maximal output capability growth ratio of 30.48% () and 42.24% () for the optimal configuration can be obtained at 1 ns, respectively.     

Refractive indices of biaxial crystals evaluated from the refractive indices ellipsoid equation

The expressions of the refractive indices corresponding wave vector k(θ,) are given by using coordinate transformations for the refractive indices ellipsoid equation of biaxial crystals. The refractive index expression of the wave, whose velocity is slower, is given by

and that of the wave, whose velocity is faster, is given by

     

Measurements of decays into and

Based on a sample of 5.8×10⁷ J/ψ events taken with the BESII detector, the branching fractions of J/ψ→2(π⁺π⁻)η and J/ψ→3(π⁺π⁻)η are measured for the first time to be (2.26±0.08±0.27)×10⁻³ and (7.24±0.96±1.11)×10⁻⁴, respectively.