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51.
超分子三维氢键网络:{[Cu(phen)3](SO4)(H3PCA)2(8H2O)}的晶体结构 总被引:5,自引:0,他引:5
A new complex, {[Cu(phen)3](SO4)(H3PCA)2(8H2O)}, was synthesized and structurally characterized by single-crystal X-ray analysis. The complex is composed of copper cations, sulfate anions, 1,10-phenanthroline, protocatechuic acid and lattice water molecules. The structure of H3PCA, SO42- and waters comprises packing of anionic three-dimensional network by hydrogen bonds with cavities. The complex can be considered as a model of host/guest supramolecule. The three-dimensional hydrogen-bonding network is the host species. The Cu(phen)32+ cations, guest species, occupied the cavities of the host. And the results demonstrate that the form of protocatechuic acid at pH< 1 should be free ligand. CCDC: 191733. 相似文献
52.
烟草三维荧光特征和品质评吸的关系 总被引:2,自引:0,他引:2
研究不同品种烟草石油醚冷萃取物的三维荧光光谱,包括烟草所共在的荧光性质和各自的荧光特性,寻找它们与烟草香味,颈头等吃味之间的关系,选择合适的量值指标,为烟草品质的 观感官评估提供了一个实用的对照方法。 相似文献
53.
实验科学工作者们一直致力于寻找新的腺苷激酶抑制剂。这里我们分别从蛋白受体的分析,常规三维定量构效分析和引入分子对接的三维定量构效分析等多个角度及不同方法提出了一个更好更加可靠的抑制剂模型。 相似文献
54.
Preparation and Characterization of Three-dimensionally Ordered Crystalline Macroporous CeO2 总被引:2,自引:0,他引:2
Xi Yan ZHANG Tong Wen WANG Wen Qing JIANG Di WU Ling LIU Ai Hong DUAN 《中国化学快报》2005,16(8):1109-1112
Three-dimensional ordered macroporous (3DOM) materials are of great potential importance in catalysis, selective separation, sensor arrays and communications with optical band gaps1. Many results in the synthesis of 3DOM materials have been reported, such as closed-packed silica spheres or polystyrenes (PS) templating routes for silica2, metal oxides1-6 and metals7. Recently, poly(methyl methacrylate) (PMMA) colloidal crystal templates have been used to prepare 3DOM materials of metals8,… 相似文献
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从光干涉方式,瞳窗关系和光源带宽等基本关系出发,利用空间不变系统理论解析了相移显微干涉检测系统中衍射效应的影响。为了减小横向分辨率对纵向分辨率的影响,利用相关信息提取或数字滤波的方法,获得了纳米分辨率的三维形貌。 相似文献
57.
Epothilones belong to a class of novel microtubule stabilizing and anti-mitotic agents, which have a paclitaxel-like mechanism of action. A three-dimensional quantitative structure-activity relationship (3D-QSAR) model was built for epothilones by the method of comparative molecular field analysis (CoMFA) combined with the flexible docking technology. The docking CoMFA model gave a good cross-validated value of q2=0.784 with an optimized component of 6 and the conventional correlation coefficient of r^2=0.985. The statistical results show that the model has good ability to predict the activity of the studied compounds. At last, the docking CoMFA model was analyzed through contour maps complemented with MOLCAD-generated active site potential surface in the α,β-tubulin receptor, which can provide important information for the structure-based drug design. 相似文献
58.
3D-QSAR Study on Diindolylmethane and Its Analogues with Comparative Molecular Field Analysis(CoMFA)
Comparative molecular field analysis (CoMFA),a three dimensional quantitative structure-activity relationship (3D-QSAR) method was applied to a series of diindolylmethane(DIM) analogs to study the relationship between their structure and their induction of CYP 1A1-associated ethoxyresorufin-O-deethylase(EROD) activity.A DISCO model of pharmacophore was derved to guide the superposition of the compounds.The coefficient of cross-validation (q^2) and non cross-validation(r^2) for the model established by the study are 0.827 and 0.988 respectively,the value of variance ratio (F) is 103.53 and standard error estimate (SEE)is 0.044.These values indicate that the CoMFA model derived is significant and might have a good prediction for the catalytic activity of DIM compounds.As a consequence,the predicted activity values of new designed compounds were all higher than that of the reported value. 相似文献
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苝二酰亚胺类小分子由于其固有的强分子聚集特性,导致活性层形貌难于调控,器件效率相对于近年来报道的受体-给体-受体型稠环小分子受体一直处于劣势.针对这一关键问题,我们设计并合成了三个以吡咯并吡咯二酮为中心核的双臂型和四臂型苝二酰亚胺类小分子受体.其中,c-PDI2和nc-PDI2两个双臂型分子分别将两个苝二酰亚胺臂置于吡咯并吡咯二酮核心骨架的碳取代位和氮取代位;四臂型PDI4是将四个苝二酰亚胺臂置于吡咯并吡咯二酮核心骨架的四个取代位.通过对三个受体小分子的光谱吸收、能级水平、薄膜形貌以及光伏性能的详细研究,发现三个受体小分子都拥有扭曲的分子结构并由此带来无定形薄膜形貌,表明其分子聚集趋势得到了有效的抑制.相对于双臂型受体分子,四臂型PDI4具有更强的光吸收能力和电子传输性能,从而获得了8.45%的最高光电转换效率,是c-PDI2器件效率的2倍和nc-PDI2器件效率的1.5倍. 相似文献