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91.
用ab initio方法研究NaN_3的几何构型、电子结构和热力学、动力学性质 总被引:2,自引:0,他引:2
用abinitioMO方法,在MP2(ful)/6311G水平下,全优化计算了叠氮化钠(NaN3)分子的线状和环状两种稳定构型及其转化过渡态的几何参数、电荷分布、分子总能量和振动频率,并研究了它们的热力学性质及转化速率常数和平衡常数.结果表明,线状比环状构型稍稳定(能量低6.04kJ/mol);两者相互转化的能垒分别为13.15kJ/mol(线型→环状)和7.11kJ/mol(环状→线型).热力学和动力学计算均表明:NaN3通常主要以线型结构存在(占85%以上),且随温度升高而增多(在1000K大于91%). 相似文献
92.
A.?H.?Naik N.?V.?Thakkar S.?R.?DharwadkarEmail author K.?D.?Singh Mudher V.?Venugopal 《Journal of Thermal Analysis and Calorimetry》2004,78(3):707-713
Sodium zirconium phosphate [NaZr2P3O12], a potential ceramic matrix for fixation of high level nuclear waste, was synthesized by heating the mixture of sodium carbonate [Na2CO3], zirconyl nitrate hydrate [ZrO(NO3)2·5H2O] and ammonium dihydrogen phosphate [NH4H2PO4] in air, in a resistance heated furnace and a microwave heating system respectively in the temperature range 450 to 650°C. The mixture heated for 1 h in a resistance furnace at 450°C yielded a poorly crystalline NaZr2P3O12 [NZP]. Increasing the temperature to 650°C produced a highly crystalline product. The same mixture heated in a microwave oven at 450°C for 1 h however, yielded the most crystalline NZP.In an alternate method, the mixture of sodium dihydrogen phosphate (NaH2PO4), zirconium dioxide (ZrO2) and diammonium hydrogen phosphate [(NH4)2HPO4] heated in resistance furnace at 650°C for the same period did not react in air. It also did not yield the pure product at 450°C when heated in microwave assembly for 1 h.The authors thank the Board of Research in Nuclear Sciences (BRNS) of the Department of Atomic Energy (DAE) for the financial support for this work under the project No. 2000/37/19/BRNS/1959 dtd09-02-02. 相似文献
93.
Syed Mashhood Ali Santosh Kumar Upadhyay Arti Maheshwari Mamoru Koketsu 《Journal of inclusion phenomena and macrocyclic chemistry》2006,55(3-4):325-328
1H NMR spectroscopic study of fluvastatin sodium (FLU), β-Cyclodextrin (β-CD) and their mixtures confirmed the formation of FLU/β-CD inclusion complex in solution. The stoichiometry of the complex was determined to be 1:1 and the overall binding constant (K
s) was calculated to be 340 M−1. Two dimensional COSY, ROESY and DEPTO experiments were performed for the unambiguous assignment of aromatic proton resonances and it was found that two isomeric forms of FLU are present in solution. It was confirmed with the help of ROESY spectral data that only F-substituted aromatic ring penetrates the β-CD cavity and there is chiral differentiation by the β-CD as one of the isomer binds more strongly, which is indicated by the intensity of correlation peaks. The mode of penetration of the guest into the β-CD cavity was also established and structure of the complex has been proposed. 相似文献
94.
95.
Nasib Qureshi Patrick Karcher Michael Cotta Hans P. Blaschek 《Applied biochemistry and biotechnology》2004,114(1-3):713-721
Corn steep liquor (CSL), a byproduct of the corn wet-milling process, was used in an immobilized cell continuous biofilm reactor
to replace the expensive P2 medium ingredients. The use of CSL resulted in the production of 6.29 g/L of total acetone-butanol-ethanol
(ABE) as compared with 6.86 g/L in a control experiment. These studies were performed at a dilution rate of 0.32 h−1. The productivities in the control and CSL experiment were 2.19 and 2.01 g/(L·h), respectively. Although the use of CSL resulted
in a 10% decrease in productivity, it is viewed that its application would be economical compared to P2 medium. Hence, CSL
may be used to replace the P2 medium. It was also demonstrated that inclusion of butyrate into the feed was beneficial to
the butanol fermentation. A control experiment produced 4.77 g/L of total ABE, and the experiment with supplemented sodium
butyrate produced 5.70 g/L of total ABE. The butanol concentration increased from 3.14 to 4.04 g/L. Inclusion of acetate in
the feed medium of the immobilized cell biofilm reactor was not found to be beneficial for the ABE fermentation, as reported
for the batch ABE fermentation.
Names are necessary to report factually on available data. However, the USDA neither guarantees nor warrants the standard
of the product, and the use of the names by USDA implies no approval of the product to the exclusion of others that may also
be suitable. 相似文献
96.
The effects of sodium dodecyl sulfate on extracellular lipase produced byCandida lipolytica have been studied. The microorganism was grown in culture medium containing different sodium dodecyl sulfate concentrations
added to the culture at different intervals of growth. The extracellular lipase activity was not detected when the treated
culture supernatants were directly tested in Yeast Mold Agar-Triolein-Rhodamine plates, regardless of surfactant addition
time and concentrations. However, after ammonium sulfate precipitation and dialysis, the extracellular lipase activity could
be recovered. Therefore, the surfactant, under the experimental conditions used here, does not seem to be able to inhibit
lipase production, but it does inhibit the enzyme activity because of its presence in the mixture of the reaction. 相似文献
97.
Diffusion coefficients of tetradecyltrimethylammonium bromide in aqueous solutions have been determined at 25, 95 and 135 °C using the Taylor dispersion technique. The diffusion coefficient exhibits a minimum at a surfactant concentration above the critical micelle concentration (CMC). The results are interpreted in terms of electrostatic coupling and rapid exchange between micelle, surfactant monomer and counterions. 相似文献
98.
螯合树脂交换——光度法测定氯化钠溶液中微量镁 总被引:3,自引:1,他引:3
研究了用螯合树脂交换分离富集氯化钠溶液中微量镁及吸光光度法测定镁含量的方法。回收率为96.0-101.0%,在PH10的硼砂-氢氧化钠介质中,镁含量在0-12μg/25ml范围内符合比耳定律。方法稳定性高、重现性好。 相似文献
99.
The dependence of the harmonic oscillator (HO) energy level spacing ?ω on the particle number N is studied analytically for atomic (metal) clusters on the basis of their electronic densities, parametrizing Ekardt's results (for sodium clusters) by means of a Fermi distribution. An interesting feature of such an approach is that it leads, under the assumptions made, to “kinks,” that is, to “marked discontinuities in the slope” of ?ω at the closed shells. These discontinuities diminish as N increases. For large N, ?ω becomes simply: ?ω?c1N?1/3+c2N?1. © 2001 John Wiley & Sons, Inc. Int J Quantum Chem, 2001 相似文献
100.