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多维定量构效关系及药物分子设计研究进展 总被引:2,自引:0,他引:2
本文介绍并综述超分子化学,多维定量构效关系及药物分子设计的发展概况与研究进展,为新药创制和医药工业提供了有用信息。 相似文献
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原子簇化合物[WS4Cu3Br(bipy)2]的晶体结构和非线性光学性质 总被引:1,自引:0,他引:1
The title cluster compound [WS4Cu3Br(bipy)2] has been synthesized by the reaction of (NH4)2[WS4], CuBr and 2,2′-bipy in DMF solution. Single crystal X-ray diffraction data show that the compound has a nest-shaped structure. Nonlinear optical properties (NLO) of the cluster were investigated by a Z-scan technique with a pulsed laser at 532nm. The cluster exhibits the strong NLO absorption and a self-defocusing effect (effective non-linear absorption coefficient, α2eff=7.3×10-11mW-1; effective non-linear refractive index, n2eff=3.9×10-11esu) when measured in a 6.0×10-4mol·dm-3 DMF solution. CCDC: 200397. 相似文献
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Ag-modified La0.6Sr0.4MnO3 catalysts were prepared and their catalytic performance for deep oxidation of CH4 and CH3OH at low concentrations were investigated. The results showed that the La0.6Sr0.4MnO3 host catalyst with the perovskite-type nano-crystallite structure displayed considerably high catalytic activity for deep oxidation of CH4 and CH3OH at low concentrations. Ag modification to the La0.6Sr0.4MnO3 host catalyst resulted in significant enhancement of the catalyst activity, making the T95 (the reaction temperature needed for conversion of 95%of CH4 or CH3OH) lowered down to 735K (for CH4) and 421K (for CH3OH) from 813 and 465 K over the Ag-free system under the reaction conditions:0.1MPa,CH4/O2/N2=2/12/86(molar ratio),GHSV=45000 h-1 and CH3OH/O2/N2= 0.2/1.0/98.8 (molar ratio),GHSV=58000 h-1,respectively.The carbon containing product was almost CO2 and the contents of HCHO and CO in the reaction exit gas were both under GC detectable limit in both cases.
The results of spectroscopic characterization indicated that modification by proper amount of Ag-dopant did not change the perovskite structure of the La0.6Sr0.4MnO3 host catalyst as a whole. Interaction of Ag-dopant with the surface of the host catalyst,La0.6Sr0.4MnO3,was in favor of high dispersion of the Ag component at the catalyst surface and led to the oxidation of part of the Mn3+species to Mn4+,resulting in an increase of amounts of the reducible Mnn+ species and a decrease of their reduction temperature. On the other hand, this interaction led also to enhancement of adsorption ability of the catalyst toward O2 at relatively low temperature. High activity of the Ag modified La0.6Sr0.4MnO3 catalyst for CH4 and CH3OH complete oxidation was closely related to high redox-activity of the catalyst and its prominent adsorption-activation ability to O2 at relatively low temperatures. 相似文献
The results of spectroscopic characterization indicated that modification by proper amount of Ag-dopant did not change the perovskite structure of the La0.6Sr0.4MnO3 host catalyst as a whole. Interaction of Ag-dopant with the surface of the host catalyst,La0.6Sr0.4MnO3,was in favor of high dispersion of the Ag component at the catalyst surface and led to the oxidation of part of the Mn3+species to Mn4+,resulting in an increase of amounts of the reducible Mnn+ species and a decrease of their reduction temperature. On the other hand, this interaction led also to enhancement of adsorption ability of the catalyst toward O2 at relatively low temperature. High activity of the Ag modified La0.6Sr0.4MnO3 catalyst for CH4 and CH3OH complete oxidation was closely related to high redox-activity of the catalyst and its prominent adsorption-activation ability to O2 at relatively low temperatures. 相似文献
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CaSiO3从熔体到玻璃的结构和拉曼光谱性质研究 总被引:3,自引:0,他引:3
采用分子动力学模拟以及一种计算拉曼谱的新方法研究了CaSiO3从高温熔体淬火到室温玻璃态的过程中微结构性质和拉曼谱的变化。在结构变化中,主要是键长随温度的降低而缩短,并且Si-Ob键长的下降幅度明显比Si-Onb的下降幅度大,另外Si-Ob和Si-Onb两种键的物质的量分数的变化说明温度的降低使体系的无序度降低。随着温度的降低,偏拉曼谱中表征5种Qi的强特征峰的频率都呈上升趋势,而且基本与温度呈一个直线关系。计算结果还证实,温度对拉曼散射系数没有影响。得到的拉曼散射系数的两个比值分别为:S3/S2=0.3987和S2/S1=0.4801,与实验值吻合得非常好。 相似文献