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A procedure for the Raman spectra calculation of vitreous and molten silicates was presented in this paper. It includes molecular dynamics MD simulation for the generation of equilibrium configurations, Wilson's GF matrix method for the calculations of eigenfrequencies and corresponding vectors, electro-optical parameters method (EOPM) for the Raman intensity calculations, and the bond polarizability model (BPM) for the determination of polarizability and polarizability derivative. One of the most important characteristics of this procedure is the achievement of the partial Raman spectra of five tetrahedral units, as well as the total spectral envelope. In this paper, the calculation was carried out for the vitreous and molten calcium silicates with different compositions and at various temperatures. It is worthwhile to note that the calculation is based on statistical configurations distribution in the space and so it is not needed to artificially adjust the full width at half maximum (FWHM) of spectra. It was also tested through the good agreement of the calculated spectra with the experimental, including some regularity of spectral properties. According to the calculation, the symmetrical stretching of whole tetrahedral units, to which the stretching of Si-O(nb) bond gives the main contribution to intensity, is proven to be the dominance in the high-frequency range (800-1200 cm(-1)) and the symmetrical bending of Si-O(b)-Si, to which the stretching of Si-O(b) bond exhibits the main contribution, is the dominance in the medium-frequency range (400-700 cm(-1)). As the first theoretical results, the Raman scattering coefficient of each Q(i) was found little change along with the variation of composition and temperature. 相似文献
43.
铋(Ⅲ)-溴邻苯三酚红配合物吸附波及其应用*刘家欣段友构黄诚朱苗力(吉首大学化学系湖南吉首416000)匡向阳(永州市水文站湖南永州425000)关键词铋溴邻苯三酚红配合物吸附波中图分类号O657.14近年来,在某些有机试剂存在下用极谱法测定铋已有一... 相似文献
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Shidong Fei Jinhua Chen Shouzhuo Yao Guohong Deng Lihua Nie Yafei Kuang 《Journal of Solid State Electrochemistry》2005,9(7):498-503
Electroreduction of -glucose to form sorbitol on Zn/CNTs and Zn alloy/CNTs electrodes has been investigated in this paper. Carbon nanotubes (CNTs) used in this paper are grown directly on graphite disks by chemical vapor deposition. Zn and Zn alloy are electrodeposited on the activated CNTs/graphite electrode by pulse galvanostatic method. The micrographs of Zn/CNTs and Zn alloy/CNTs electrodes are characterized by scanning electron microscopy. The results show that the current efficiency of -glucose reduction on CNTs electrodes is much better than that on flat Zn electrodes. The order of the current efficiency on different electrodes is as follows: Zn/CNT (0.58) Zn–Fe/CNT (0.57)>Zn–Ni/CNT (0.43) Zn/graphite (0.42)>Zn (0.40). It indicates that CNTs have good potential application in electrosynthesis. Additionally, effects of some operating parameters, such as pH, temperature and -glucose concentration, on the current efficiency of -glucose reduction are also discussed. 相似文献
46.
Sepiolite, a naturally occurring magnesiosilicate nanoporous clay mineral with a tunnel structure, contains two types of water molecules in the structure: zeolitic water trapped inside the tunnels and structural water molecules which interact strongly with magnesium cations. The zeolitic water was removed by heating the sepiolite to 120 degrees C. The partially dehydrated sepiolite absorbed pyridine vapor to produce an intercalated material where the pyridine takes the place of the zeolitic water. 1H solid-state MAS NMR spectroscopy showed that there is isotopic H/D exchange between pyridine-d5 and the remaining structural water molecules of the sepiolite framework. The exchange takes place at room temperature over several days. Wide line solid state 2H NMR of the sequestered pyridine-d5 showed that two populations of pyridine molecules coexist in the material: one very mobile physisorbed population, which can be removed by heating at 90 degrees C, and a population due to pyridine trapped in the tunnels. Except for small in-plane librations, the trapped pyridine was shown to be held rigidly by the sepiolite. When the pyridine intercalated material is heated at 400 degrees C the structural water and some of the pyridine is lost. The remaining pyridine takes the place of the structural water to produce a new inorganic-organic nanohybrid material with the pyridine bound to the terminal Mg(II) in the structure. The pyridine in this material as well as the intercalated material was characterized by slow-spinning 15N and 13C CP/MAS NMR spectroscopy. The 15N NMR was shown to be a very sensitive probe to characterize the various types of pyridine. The data indicate that pyridine molecules in the inorganic-organic nanohybrid material are directly bound to magnesium cations exposed in the tunnels of sepiolite. 相似文献
47.
用X-射线衍射方法测定了μ-氧-双(三苄基锡)的晶体结构,该化合物晶体属三方晶系,空间群为R3,晶体学参数:a=b=c=0.9646 nm,α=β=γ=83.99(1)°,V=0.8840 nm3, Z=1, Dx=1.503 g·cm-3, μ=14.473 cm-1, F(000)=402, R 相似文献
48.
Chiral quaternary ammonium salts derived from cinchonidine have been applied to catalyze the stereoselective iodolactonizations of trans-5-aryl-4-pentenoic acids leading to a mixture of two regioselectively iodolactonized products with fair to excellent yield (37-98%) and moderate enantioselectivity (exo = 42.0% ee, endo = 31.0% ee) under mild conditions. This work is the first example of asymmetric iodolactonization reaction in the presence of less than a stoichiometric amount of chiral reagent. 相似文献
49.
Synthesis of a Photolabeling Probe for the Study of Antiviral Mechanism of Ribavirin 总被引:1,自引:0,他引:1
QiongYouwu XunZHU JinQiaoWAN FanQiQU LingPENG 《中国化学快报》2004,15(8):907-910
Ribavirin has been used in urgency to treat SARS patients recently. In order to study its antiviral mechanism by photolabeling approach, we have synthesized and characterized 5-azido-1-β-D-ribofuranosyl-1,2,4-triazole-3-carboxiamide 1 as a photolabeling probe of ribavirin. The azidotriazole nucleoside showed rapid and clean photochemical reaction, suggesting that 1 is a promising probe to study the antiviral mechanism ofribarivin by photolabeling. 相似文献
50.