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21.
The rotational spectra of three low-energy conformers of thiodiglycol (TDG) (HOCH2CH2SCH2CH2OH) have been measured in a molecular beam using a pulsed-nozzle Fourier-transform microwave spectrometer. To determine the likely conformational structures with ab initio approach, conformational structures of 2-(ethylthio)ethanol (HOEES) (CH3CH2SCH2CH2OH) were used as starting points together with the consideration of possible intramolecular hydrogen bonding in TDG. Three lower-energy conformers have been found for TDG at the MP2=Full/6311G** level and ab initio results agree nicely with experimentally determined rotational constants. In addition, Stark measurements were performed for two of the three conformers for dipole moment determinations, adding to our confidence of the conformational structure matches between experimental observations and ab initio calculations. Of the three lower-energy conformers, one displays a compact folded-like structure with strong hydrogen bonding between the two hydroxyl groups and the central sulfide atom. Two other conformers have relatively open chain-like structures with hydrogen bonding between each of the hydroxyl groups to the central sulfur atom, of which one has pure b-type dipole moment according to the ab initio results. 相似文献
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A facile, rapid and regioselective method for the 1-O-deacylation of peracylated glycopyranoses is described which occurs under mild conditions by absorption onto alumina using microwave irradiation. 相似文献
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Z. J. Yu L. J. Liu R. X. Zhuo 《Journal of polymer science. Part A, Polymer chemistry》2003,41(1):13-21
The ring‐opening polymerization of ε‐caprolactone (ε‐CL), initiated by carboxylic acids such as benzoic acid and chlorinated acetic acids under microwave irradiation, was investigated; with this method, no metal catalyst was necessary. The product was characterized as poly(ε‐caprolactone) (PCL) by 1H NMR spectroscopy, Fourier transform infrared spectroscopy, ultraviolet spectroscopy, and gel permeation chromatography. The polymerization was significantly improved under microwave irradiation. The weight‐average molecular weight (Mw) of PCL reached 44,800 g/mol, with a polydispersity index [weight‐average molecular weight/number‐average molecular weight (Mw/Mn)] of 1.6, when a mixture of ε‐CL and benzoic acid (25/1 molar ratio) was irradiated at 680 W for 240 min, whereas PCL with Mw = 12,100 and Mw/Mn = 4.2 was obtained from the same mixture by a conventional heating method at 210 °C for 240 min. A degradation of the resultant PCL was observed during microwave polymerization with chlorinated acetic acids as initiators, and this induced a decrease in Mw of PCL. However, the degradation was hindered by benzoic acid at low concentrations. © 2002 Wiley Periodicals, Inc. J Polym Sci Part A: Polym Chem 41: 13–21, 2003 相似文献
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Laser gas-assisted material processing finds wide application in industry. The modelling of heating, elastic response of the substrate material, and the wave analysis gives insight into the laser workpiece interaction. In the present study, laser gas-assisted heating of steel is considered. The normal component of the thermal stress is taken as the source of load for the flexural wave generation in the material. The flexural wave generated is simulated and the wave characteristics are analyzed at four locations at the workpiece surface. The numerical scheme employing a control volume approach is introduced when solving the governing equations of flow and heat transfer while finite element and spectran element methods are used when solving the stress and wave equations. It is found that the normal component of the stress is tensile. The dispersion effect of the workpiece material, interference of the reflected beam, and partial overlapping of second mode of the travelling wave enable to identify a unique pattern in the travelling wave in the substrate. 相似文献
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用数值模拟方法研究利用辐射加热来产生均匀等离子体状态,它可被用来测量元素的辐射不透明度,校验辐射不透明度理论。研究了在辐射加热铁的“三明治”型靶时影响生成均匀等离子体状态的几个重要因素(样品厚度、CH膜厚度和辐射源)所起的作用,研究发现,当铁等离子体通过热传导达到均匀状态时,其尺度必须与此时的传热距离相当,从而定出铁样品的厚度;低Z介质CH膜对铁等离子体有明显的箍束作用,调整CH膜的厚度可以调节所产生的等离子体状态;调整不同方向上的CH膜厚度,可以控制铁等离子体的膨胀方向,使它尽可能地达到一维膨胀,使得反推出的等离子体密度可以更加准确;样品的种类、厚度以及外面的低Z介质厚度决定了在某时刻能获得的等离子体状态,以及为产生此等离子体状态所需的最低辐射能。 相似文献
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哈特曼-夏克波前传感器进行波前探测时,用子孔径光斑强度的一阶矩来计算光斑质心位置,子孔径窗口作为探测窗口,但探测时子孔径窗口内噪声对一阶矩有很大的影响,会使质心探测精度产生很大的误差。因此在计算质心位置时探测窗口的选取对探测精度有重要影响,必须选取合适的探测窗口来提高光斑质心探测精度。为此,在传统算法的基础上提出优化探测窗口的方法来提高质心探测精度,仿真和实验结果表明新方法提高了质心探测的精度,未经处理的高噪声恢复波前的波前残差峰谷值是2.851 4λ,均方根值是0.606 3λ,优化探测窗口后波前残差的峰谷值是1.636 2 λ,均方根值是0.367 1 λ,重构误差减小了40%。证明了算法的可行性和稳定性。 相似文献
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通过采用相位重匹配技术,设计了一种输入输出共轴的三弯曲型TM01-TE11模式转换器,该转换器由三段常曲率弯曲波导和两段直波导组成。用模式耦合理论建立了该类模式转换器的数值计算和优化设计方法,并设计了一个中心频率为7.0 GHz的模式转换器。该转换器的TM01-TE11转换效率在中心频率上大于99%,在6.5~7.5 GHz的频率范围内大于90%。应用时域有限差分法和有限元方法对所设计的模式转换器进行了仿真,仿真结果验证了设计理论和设计结果。 相似文献