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991.
Anatase TiO2 films (thickness = 50 nm) were formed in shape of stripes (width = 1.6 mm, interval = 0.4 mm) by gravure printing on commercially available SnO2 coated soda-lime glass substrates (dimension = 300 × 300 mm). Its photocatalytic activity was examined for the gas-phase oxidation of CH3CHO in comparison with a simple TiO2 photocatalyst formed on a silica glass. The patterned TiO2/SnO2 bilayer type photocatalyst showed a high photocatalytic activity in an H2O bearing atmosphere. On the other hand, neither the patterning nor stacking effect was observed for the same reaction under dry conditions. These results could be explained in terms of the reducing potential of the electrons in the conduction band of the SnO2 layer.  相似文献   
992.
A rapid and simple method, the so-called stearic acid method (SAM) was developed to prepare nanostructured TiO2/SnO2 binary oxides by combustion of stearic acid precursors. The preparative process was studied by Fourier transform infrared spectroscopy (FT-IR). During the preparative process, metal precursors were dispersed in stearic acid at molecular level. Microstructure of the samples was investigated by X-ray diffraction (XRD), transmission electron microscopy (TEM), BET specific surface area measurement and the results were compared with those obtained by conventional sol-gel method. The photocatalytic decomposition of methyl orange was used as a model system to determine the relative influences of the preparation method and the concentration of SnO2 on the photocatalytic activities. It was found that preparative methods affected the crystalline structure of TiO2/SnO2 powders and the anatase phase of TiO2 was stabilized by the addition of SnO2 in SAM. The samples prepared by SAM showed better dispersity, larger specific surface area and the TiO2/SnO2 (r=0.15, SAM) catalyst showed higher photocatalytic activity than Degussa P25.  相似文献   
993.
Summary A novel formulation of MP2 theory is presented which starts from the Laplace transform MP2 ansatz, and subsequently moves from a molecular orbital (MO) representation to an atomic orbital (AO) representation. Consequently, the new formulation is denoted AO-MP2. As in traditional MP2 approaches electron repulsion integrals still need to be transformed. Strict bounds on the individual MP2 energy contribution of each intermediate four-index quantity allow to screen off numerically insignificant integrals with a single threshold parameter. Implicit in our formulation is a bound to two-particle density matrix elements. For small molecules the computational cost for AO-MP2 calculations is about a factor of 100 higher than for traditional MO-based approaches, but due to screening the computational effort in larger systems will only grow with the fourth power of the size of the system (or less) as is demonstrated both in theory and in application. MP2 calculations on (non-metallic) crystalline systems seem to be a feasible extension of the Laplace transform approach. In large molecules the AO-MP2 ansatz allows massively parallel MP2 calculations without input/output of four-index quantities provided that each processor has in-core memory for a limited number of two-index quantities. Energy gradient formulas for the AO-MP2 approach are derived.Dedicated to Prof. W. Kutzelnigg whose books on theoretical chemistry aroused my interest in this field  相似文献   
994.
1,2,4-三嗪类化合物具有抗癌、抗病毒、杀虫、抑制中枢神经系统等多种作用。前文用苯甲酰基硫代甲酰胺直接与氨基脲反应,制备了8种新的4,6-二取代-3-酮-5-硫酮-1,2,4-三嗪类化合物(a—h),本文测定了其电子轰击质谱、高分辨质谱及联动扫描质谱,以了解其质谱裂解途径。  相似文献   
995.
用停止-流动分光光度法研究了Eu~(2+)与二甲酚橙(XO)间快速电子转移反应的动力学规律。求得了速控步骤的动力学参数。如反应级数(n=2)、几个不同温度下的速率常数(k_(278 K)=5.7×10~8 L·mol~-·s~(-1), k_(s38 K)=1.01×10~9 L·mol~(-1)·s~(-1))、活化能(E=7.6×10~3 J·mol~(-1)), 以及指前因子(A=1.5×10~(10) L·mol~(-1)·s~(-1)), 并判断出其为溶液中扩散控制型反应。根据实验现象与测试结果, 提出了Eu~(2+)与XO的反应分别在Eu~(2+)相对过量和在XO过量时的反应机理, 并判断了各反应步骤速率常数之间的相对关系。  相似文献   
996.
A new quantum scattering approach (linear combination of arrangement channels-scattering wavefunction, LCAC-SW) proposed by Deng and his co-workers is used to calculate collinear state-to-state reaction probabilities for the F + H2(v) → HF(v') + H system. Several interesting problems such M threshold energy, compound states and enhance by translational energy of the reactants and the vibration excitation of products are discussed and they are compared with other theoretical investigations reported in the literature. It is shown that the LCAC-SW approach is the successful one of quantum scattering methods.  相似文献   
997.
N-取代吩噻嗪和DDQ的电荷转移络合作用   总被引:1,自引:0,他引:1  
具有盼嘤酸化学结构的化合物有广泛的用途I‘-\其中吩嘤埃衍生物在医学上用作抗精神病药物特别受到药理学家们的注意,发现其药理作用与其分子提供电子的能力有关卜‘」但是我们应该注意到,作为抗精神病药物的吩嚷嚷衍生物,其吩座爆分子的氮原子都连有一个叔胺基链问,例如氯丙障(I)和奋乃静(11).而我们知道,胺类特别是叔胺类有强的提供电子的能力*;在上述的药物分子中是主要的提供电子因素,因此以这类化合物作为给体研究其供电子能力,是不能实际反映吩嘤嗓分子本身的给电子能力的.吩嘤噪类属于二苯并杂环化合物,分子中既…  相似文献   
998.
5-Amino-4-cyano-8-isobutyl-7-isopropyl-6-thiocarbamoyl-2-azabicyclo[2.2.2]oct-5-en-3-thione was synthesized by the condensation of isovaleryl aldehyde with cyanothioacetamide. The structure of the product was established by X-ray crystallography.  相似文献   
999.
The interaction of labeled dinitrogen complexescis-(Me2PhP)4Mo(15N2)2 andtrans-(dppe)2W(15N2)2 with non-labeled nitronium and nitrosonium fluoroborates,14NO2BF4 and14NOBF4, in sulfolane at room temperature in the presence of H2SO4 results in rapid formation of labeled nitrous and nitric oxides (15N14NO,15NO), as well as15N14N. The yield of the products depends on the reagent ratio and reaches 10–20 mol. % per mole of a complex under optimum conditions. The mechanism of the reactions found is proposed. It involves the step of protonation of the dinitrogen ligand to form the corresponding hydrazido(2–) derivatives, which are then attacked by nitronium or nitrosonium cations. In accordance with the mechanism proposed, it was established that the hydrazido(2–) complexes, (Me2PhP)3Mo(15N2H2)Cl2 and (dppe)2W(15N2H2)Cl2, are capable of forming15N14NO,15NO, and15N14N under the action of14NO2BF4 and14NOBF4 in the absence of an acid.Translated fromIzvestiya Akademii Nauk. Seriya Khimicheskaya, No. 7, pp. 13–13, July, 1995.  相似文献   
1000.
In this work, we used the hydrothermal method to synthesize Eu3+ ion-doped cubic BaF2 nanorods, which is a luminescent material. The clubbed structures were well crystallized and exhibited face-centred cubic structures, as indicated by powder X-ray diffraction, scanning electron microscopy, electron diffraction, and transmission electron microscopy. The luminescent properties were studied, and local symmetry surrounding Eu3+ ions and electronic transition processes included. The results indicated that Eu3+ occupied only one C4ν site in nanorods.  相似文献   
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