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11.
Manju Rajeswaran Thomas N. Blanton David R. Whitcomb Nicholas Zumbulyadis Brian J. Antalek Scott T. Misture 《Journal of solid state chemistry》2006,179(4):1053-1059
In continuation of our interest in solid-state structures of silver complexes of photographic importance, the structure for silver benzotriazole (AgBZT), has now been obtained. The preferred method for solving crystal structures is via single-crystal X-ray diffraction (XRD). However, for some materials, growing single crystals of appropriate size and quality is often difficult or even impossible. AgBZT is an example of such a silver complex with poor solubility. The usual routes to preparing single crystals using recrystallization from a cooperating solvent resulted in polycrystalline powder samples. We propose a crystal structure for AgBZT, solved from synchrotron X-ray powder diffraction data, using a direct-space Monte Carlo simulated annealing approach. AgBZT crystals are monoclinic, (P21/c), with unit cell dimensions, a=14.8052(3) Å, b=3.7498(4) Å, c=12.3495(12) Å, and β=114.200(6)°. The AgBZT complex is constructed from all three of the Benzotriazole (BZT) nitrogens bonding to a separate silver atom. As a consequence of this bonding mode, the structure is a highly cross-linked, coordination polymer. 相似文献
12.
The electrocatalytic oxidation of 2-propanol was investigated using on line differential electrochemical mass spectrometry (DEMS) on electrodeposited Pt and an arrange of bimetallics: Pt0.84Rh0.16, Pt0.70Rh0.30, Pt0.55Rh0.45. It has been observed that the Pt0.84Rh0.16 bimetallic electrode presented the best catalytic activity for 2-propanol electrochemical oxidation. Since 2-propanol is a secondary alcohol, only acetone and CO2 are produced. The total yield of CO2 and acetone has been determined from the DEMS measurements. It is found that acetone is the major product, as reported before for other electrodes. The acetone and CO2 yield depends on the electrode composition. High amount of rhodium in the electrode composition strongly diminish the reaction rate as indicated by the decrease of both the acetone and CO2 yield. However, acetone inhibition is much more intense. The only bimetallic electrode that presents considerable mass spectroscopy signals intensity for CO2 and acetone is the Pt0.84Rh0.16 electrode. This electrode shows a slight increase in CO2 selectivity, compared to the other electrodes studied in this work. Only very low coverages of stable adsorbates were present during the reaction. Two and one carbon adsorbate were observed for all the electrodes. Three carbon adsorbates were detected only for the Pt0.84Rh0.16 electrode. Therefore, acetone production does not require a stable adsorbate. 相似文献
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硝酸氯冰溶胶水解反应过程的计算模拟 总被引:2,自引:1,他引:2
用二级微扰(MP2)和密度泛函理论(B3LYP),辅以不同的基组,对硝酸氯在冰表面上水解反应的机理进行了理论计算研究.根据关键部位化学键的松弛效应和关键原子的电荷分布,对冰表面催化的原因进行了深入分析.水分子一方面作为桥,辅助分子间质子发生迁移;另一方面作为连续介质,通过偶极相互作用加快硝酸氯的水解过程. 相似文献
17.
2,6-二氨基吡啶与苦基氯的反应历程研究 总被引:2,自引:0,他引:2
对2,6-二氨基吡啶与苦基氯的反应历程进行了研究。通过二氨基吡啶与几种多硝基卤代苯的反应、溶剂效应、NaF的促进作用和紫外光谱吸收,证实该反应属于芳香族亲核取代反应类型,按加成-消除历程进行,反应过渡态涉及一个Mcisenheimer络合物。 相似文献
18.
Silver halide (AgX) microcrystal was used as template to synthesize hollow polyelectrolyte capsules. These hollow capsules were characterized by laser light scattering (LLS) used to measure the size of the capsules in solution. The ratio of hydrodynamic radius (Rh) from dynamic LLS to the radius of gyration (Rg) from static LLS is almost unity, revealing that the entities are hollow in solution. The results suggest that the LLS method can be regarded as a good complement to the confocal laser scanning microscopy (CLSM) method for the characterization of small hollow capsules, and it possesses the advantage of not needing fluorescence labeling. 相似文献
19.
Kinetics of chemiluminescence reactions of 2-methyl-6-phenylimidazo[1,2-a]pyrazin-3(7H)-one (1c, Cypridina luciferin analogue) and substituent effects of the 6-aryl group of derivatives 1 strongly suggest that the rate-determining step is a single electron transfer from an anion derived from 1 to a triplet molecular oxygen (O2) in the oxygenation process. 相似文献
20.
Wolfgang Quapp 《Theoretical chemistry accounts》1989,75(6):447-460
Gradient extremals are curves in configuration space denned by the condition that the gradient of the potential energy is an eigenvector of the Hessian matrix. Solutions of a corresponding equation go along a valley floor or along a crest of a ridge, if the norm of the gradient is a minimum, and along a cirque or a cliff or a flank of one of the two if the gradient norm is a maximum. Properties of gradient extremals are discussed for simple 2D model surfaces including the problem of valley bifurcations. 相似文献