The analytical potential energy function of flue gas SO2（X1A1）

The equilibrium structure of flue gas SO2 is optimized using the density functional theory （DFT）/B3P86 method and CC-PV5Z basis. The result shows that it has a bent （C2v, X1A1） ground state structure with an angle of 119.1184°. The vibronic frequencies and the force constants are also calculated. Based on the principles of atomic and molecular reaction statics （AMIIS）, the possible electronic states and reasonable dissociation limits for the ground state of SO2 molecule are determined. The potential functions of SO and 02 are fitted by the modified Murrell-Sorbie＋c6 （M-S＋c6） potential function and the fitted parameters, the force constants and the spectroscopic constants are obtained, which are all close to the experimental values. The analytic potential energy function of the SO2 （X1A1） molecule is derived using the many-body expansion theory. The contour liues are constructed, which show the static properties of SO2 （XIA1）, such as the equilibrium structure, the lowest energies, the most possible reaction channel, etc.     

Study on high-temperature spectra of asymptotic asymmetric-top radical SiO2

Total internal partition sums are calculated in the product approximation at temperatures up to 6000 K for the asymptotic asymmetric-top SiO2 molecule.The rotational partition function and the vibrational partition function are calculated with the rigid-top model and in the harmonic oscillator approximation,respectively.Our values of the total internal partition sums are consistent with the calculated value in the Gaussian program within 0.137% at 296 K.Using the calculated partition functions and the rotationless transition dipole moment squared as a constant,we calculate the line intensities of 001-000 band of SiO2 at normal,medium and high temperatures.Simulated spectra of the 001-000 band of the asymptotic asymmetric-top SiO2 molecule at 2000,5000 and 6000 K are also obtained.     

全啁啾镜色散补偿的亚8 fs钛宝石激光器

报道了一种基于全啁啾镜腔内色散补偿的、可长期稳定运行的亚8 fs钛宝石激光器.在4 W绿光抽运下, 可获得300 mW、86 MHz脉冲输出.腔内用于色散补偿的两对啁啾镜是国内自主设计自行镀膜的, 其对色散的精确控制可以在腔内不加尖劈对的情况下获得半宽超过150 nm超宽带输出.利用腔外色散补偿, 脉冲宽度被压缩至7.9 fs, 这是目前采用国产啁啾镜获得的最短脉宽, 也是无尖劈对谐振腔获得的最短脉宽.同时, 利用电路系统提供实时反馈调节, 可保证钛宝石激光器长期稳定运行, 24 h内功率抖动约0.6%.     

On the optical rotation of 1 (or 3)-stearoyl-sn-glycerol

Small specific rotation is one of the setbacks in the studies of 1 (or 3)-acyl-sn-glycerols, which makes assessment of the optical purity/establishment of the identity of new compounds difficult. Some unusually large data reported for 3-stearoyl-sn-glycerol in the literature suggested that use of low sample concentrations in recording optical rotations might alleviate the long-existing (though probably ‘hidden’ to those, who are not working in this area) problem. To verify the astonishing data and to explore the potential cause(s) for the unexplained phenomenon, a systematic study was performed. The results revealed that the ‘amplifying’ effect at low concentrations did not exist. And those seemingly ‘flawless’ literature data were proven to be artefacts. The sign of specific rotation for 3-stearoyl-sn-glycerol was shown to be changeable with dilution, providing a warning for the risk in assignment of absolute configurations of similar compounds on the basis of a single point optical rotation data.     

中心金属离子改变诱导MOFs结构和光催化性能的改变

在相同的水热条件下,铜盐、钴盐分别和配体H₂PPCA（H₂PPCA=5-pyrazin-2-yl-1H-pyrazole-3-carboxylic acid）发生反应,生成了2个结构截然不同的金属有机配合物,分别是[Cu（PPCA）（H₂O）]·H₂O（HPU-7）和{[Co（PPCA）（H₂O）]·H₂O}_n（HPU-8）。HPU-7是由CuCl₂·2H₂O与配体在160℃下反应而成的,它呈现出零维的双核铜单元结构。HPU-8是由Co（NO₃）₂·6H₂O与配体在160℃下反应生成的,它呈现出由双核钴单元与配体的骨架相连而成的4,4-连接的二维层结构。中心金属离子的改变导致了不同结构MOF的形成,并且它们的电化学性能研究表明它们是很好的半导体材料,它们都对亚甲基蓝（MB）具有较好的光催化效果。     

基于不对称三氮唑衍生物配体的三个配合物的制备、晶体结构及光催化性能

利用水热法合成了基于不对称三氮唑衍生物配体Hptp（Hptp=2-（5-（pyridin-3-yl）-1H-1,2,4-triazol-3-yl）pyrazine）的3个配合物 [Cd₂（ptp）₂（SO₄）（H₂O）₂]_n（1）、[Zn（ptp）₂（H₂O）₂]（2）和[Cd（ptp）2（H₂O）2]（3）,它们的结构通过元素分析,红外,粉末X射线衍射和X射线单晶衍射表征。配合物1中,配体ptp^-和Cu²⁺形成波浪状的一维结构,这些一维链通过SO₄^2-链接形成三维结构。配合物2和3是同构化合物,单核单元在分子间氢键的作用下形成超分子二维平面。光催化降解实验表明,在双氧水存在时配合物1~3在60 min内使亚甲基蓝的降解率分别达到79%、81%和88%。     

Synthesis and Photocatalytic Properties of N/Bi2WO6 Flower-like Crystallites Self-Assembled from Nanoflakes

N/Bi₂WO₆ flower-like crystallites self-assembled from nanoflakes were synthesized by a microwave-hydrothermal method using Na₂WO₄·2H₂O, Bi(NO₃)₃·5H₂O and CO(NH₂)₂ as raw materials. The effects of N-doping contents on the crystallites structure, photoluminescence and photocatalytic properties were also studied. The results indicate that N-doping turns the flower-like crystallites into withered flower-like structure composed of flocculent cotton clusters, which results in the decrease of the specific surface area from 21.72 m²g^?1 to 12.07 m²g^?1. When N-doping contents are 0.25 and 0.50, the photoluminescence intensity of the crystallites is decreased inhibiting the recombination of photogenerated electron-hole of Bi₂WO₆ crystallites, which has a decisive effect on the photocatalytic properties of Bi₂WO₆ crystallites. Under visible light irradiation for 60 min, the degradation rate of rhodamine B can nearly reach 100 % while under UV-irradiation for 20 min with N-doping contents 0.25 and 0.50, the degradation rate of the crystallites to rhodamine B can be up to 80 %.     

Complex Behaviour for the Origin and Destination Matrix Estimation Problem

The origin and destination （O-D） matrix estimation is an important problem in traffic networks. We apply the gravitation model to express the preference attachment and to analyse the statistical characteristics of the traffic flow in each O-D pair in theory. It is found that the distribution of the future O-D matrix decays as a power law. Additionally, different exponents are obtained for both the constant and variable link cost.     

以十二烷基苯磺酸钠为增溶剂催化光度法测定痕量银

本文研究了在 p H=4 .5的 HAc- Na Ac介质中 ,以 2 ,2′-联吡啶为活化剂 ,阴离子表面活性剂十二烷基苯磺酸钠 (SDBS)为增溶剂 ,过硫酸钾氧化次甲基蓝催化动力学光度法测定痕量银的新方法。本法检出限为 2 .2× 10 -4mg/ L ;相对标准偏差为 2 .5 % (n=9) ;线性范围为 0 .0 0 8— 0 .0 4 0 mg/ L。可用于测定黑白相纸液中的银和氯化银的溶度积     

Highly regioselective intermolecular hydroacylations of enamides with salicylaldehydes

Highly regioselective intermolecular hydroacylations of enamides under rhodium catalysis with monodentate phosphane ligands are reported for the first time. The presence of MeCN facilitates this novel C-C bond formation, and the electron-deficient phosphine P(p-F-Ph)(3) has proven most effective for the direct hydroacylation of 1-vinyl-2-pyrrolidinone. Accordingly, an atom-economic synthetic route to α-amido ketones from readily available substrates has been developed.