Halogen Bonding： An AIM Analysis of the Weak Interactions

A series of complexes formed between halogen-containing molecules and ammonia have been investigated by means of the atoms in molecules （AIM） approach to gain a deeper insight into halogen bonding. The existence of the halogen bond critical points （XBCP） and the values of the electron density （Pb） and Laplacian of electron density （V2pb） at the XBCP reveal the closed-shell interactions in these complexes. Integrated atomic properties such as charge, energy, polarization moment, volume of the halogen bond donor atoms, and the corresponding changes （△） upon complexation have been calculated. The present calculations have demonstrated that the halogen bond represents different AIM properties as compared to the well-documented hydrogen bond. Both the electron density and the Laplacian of electron density at the XBCP have been shown to correlate well with the interaction energy, which indicates that the topological parameters at the XBCP can be treated as a good measure of the halogen bond strength In addition, an excellent linear relationship between the interatomic distance d（X…N） and the logarithm of Pb has been established.     

氧化铁浆液脱硫的实验研究与理论分析

本文实验研究了氧化铁浆液在酸性环境下脱除烟气中的二氧化硫气体。实验在一自制的脱硫塔中进行。通过燃烧液化石油气来产生烟气,将氧化铁的超细粉加入水中作为脱硫介质。实验中研究了二氧化硫初始浓度、水气比对脱硫效率的影响。从实验结果可以看出,脱硫率随着水气比的增加而增大;随二氧化硫的初始浓度的增加,其脱硫率呈降低趋势。在文中同时分析了氧化铁浆液的脱硫机理和此方法脱硫的优点以及目前存在的问题。     

掺杂Er^3＋的TiO2的发射光谱研究

用无水乙醇、冰醋酸、钛酸丁酯凝胶法制备了掺杂Er^3＋的TiO2粉末，测量了其在488m激发下的Stokes发射光谱和980nm激发下的上转换发光光谱。在可见光范围内，观察到了绿光和红光，绿光从500-570nm，对应Er^3＋的^2H11/2,^4S3／2→^4I15/2，红光从650～690m，对应Er^3＋的^4F9／2→^4I15／2的跃迁。由ln Ivis-In Iin曲线可知，绿光和红光均为双光子过程，光强正比于泵浦功率的二次方，即Iout ∝Iin。初步研究了此材料的上转换过程。     

Mechanism of catalytic asymmetric hydrogenation of 2-formyl-1-methylene-1,2,3,4-tetrahydroisoquinoline using Ru(CH3COO)2[(S)-binap]

The mechanism of the asymmetric hydrogenation of 2-acyl-1-alkylidene-1,2,3,4-tetrahydroisoquinolines, the first reported reaction with the Noyori-Takaya Ru(CH₃COO)₂(binap) complex, has been investigated by means of deuterium labeling, kinetics, and NMR analysis. A series of experiments has revealed that (1) a monohydride-unsaturated mechanism operates involving the initial formation of RuH followed by reaction with the enamide substrate, (2) the hydride transfer from RuH to the olefinic double bond is endothermic and reversible, and (3) the rate is determined in the hydrogenolysis step. This view is consistent with that of proposed for the BINAP-Ru catalyzed Kagan reaction.     

具有高机械强度的掺Er~(3 )∶TeO_2-Nb_2O_5玻璃的光谱性质研究

熔制了掺铒碲铌玻璃样品(100-X)TeO2-XNb2O5(X=5,10,15,20mol%),测试了其密度、折射率、转变温度、析晶温度、维氏机械强度、吸收光谱、荧光光谱、荧光寿命等参量。利用Judd-Ofelt和McCumber理论分别计算了铒离子强度参量Ωt(t=2,4,6)和受激发射截面σemi的大小,研究了掺铒碲铌玻璃样品光谱参量对Nb2O5成分的依赖性,并与典型的碲锌钠玻璃(75TeO2-20ZnO-5Na2O)在热学、机械强度、光谱性质和放大品行四个方面进行了比较.     

4-Hydroxy-2-quinolones. 93. Synthesis and biological properties of 2-hydroxy-4-imino-1,4-dihydroquinoline-3-carboxylic acid N-R-amides

Various methods of synthesizing amides of 2-hydroxy-4-imino-1,4-dihydroquinoline-3-carboxylic acids have been studied. Results of investigations on the antitubercular and antiinflammatory activity of the obtained compounds are discussed. __________ Translated from Khimiya Geterotsiklicheskikh Soedinenii, No. 4, pp. 542–555, April, 2006.     

Theoretical STM images of alkaline-earth metal adsorbed Si(1 1 1)3 × 2 surfaces

We have performed total-energy calculations to study theoretical scanning tunneling microscopy (STM) images of the Si(1 1 1)3 × 2 surfaces induced by the adsorption of alkaline-earth metals (AEMs). Previously, in a series of works on Ba/Si(1 1 1) system, we have found that the observed Si(1 1 1)3 × 1-Ba LEED phase indeed has a 3 × 2 periodicity with a Ba coverage of 1/6 ML and the HCC substrate structure. Based on results of the Ba case, we proposed that the HCC structure is also adopted for other AEM atoms, which was confirmed by our recent work. In this paper, we mainly report the STM simulations for different AEM systems to compare with existing experimental data. We discuss the difference in the detailed STM images for different AEM adsorbates. Especially, the difference in filled-state images between Mg and other AEM atoms is attributed to the strong Mg-Si interaction.     

部分相干光束通过硬边光阑的推广光束传输M2因子

给出部分相干光通过硬边光阑后的强度二阶矩的计算公式，由此可得到部分相干光通过硬边光阑后的推广光束传输M^2因子。以部分相干高斯－谢尔模型光束为例，推导出相应的M^2因子，并作了数值计算和分析讨论。     

低温太阳热能与化学链燃烧相结合控制CO2分离动力系统

本文探索并提出控制CO2分离的低温太阳热能与清洁合成燃料甲醇-三氧化二铁化学链燃烧相结合的新颖能源动力系统。基于图象(?)分析方法,明确地指出甲醇化学链燃烧能量释放过程燃烧堋损失减小和低温太阳热能品位提升的机理。从能源有效利用和环境相容出发,研究和揭示化学链燃烧与太阳能有机整合共同减小CO2分离能耗的特性规律。相比不分离常规联合循环,新系统(?)效率提高约6．2个百分点;与分离CO2的联合循环相比,新系统媚效率提高约14．2个百分点。同时,低温太阳热能热转功效率可达到22．5％。