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71.
72.
Gary W. Breton Lauren A. Hahn Kenneth L. Martin 《Acta Crystallographica. Section C, Structural Chemistry》2019,75(9):1208-1212
Tetrahydrotetrazoles are five‐membered‐ring heterocycles containing four contiguous saturated nitrogen atoms. Very few examples of such compounds have been reported in the literature. Our previous attempt at the synthesis of a member of this class of compound suggested that the N—N bonds may be more labile than expected. This finding raised the question as to whether the structures of any of the previously reported tetrahydrotetrazoles had been properly assigned. We have reproduced the synthesis of a reported tetrahydrotetrazole, namely 1,2‐di‐tert‐butyl 3‐phenyl‐1H,2H,3H,10bH‐[1,2,3,4]tetrazolo[5,1‐a]isoquinoline‐1,2‐dicarboxylate, C25H30N4O4, and have now confidently confirmed its structure via X‐ray crystallography. However, while sufficiently stable in the crystal phase, we discovered that it remains very labile in solution (having a half‐life of only 15 min at 20 °C in CDCl3). A tentative reaction pathway for its dissociation based on 1H NMR spectral evidence is provided. 相似文献
73.
The satisfiability (SAT) problem is a core problem in computer science. Existing studies have shown that most industrial SAT instances can be effectively solved by modern SAT solvers while random SAT instances cannot. It is believed that the structural characteristics of different SAT formula classes are the reasons behind this difference. In this paper, we study the structural properties of propositional formulas in conjunctive normal form (CNF) by the principle of structural entropy of formulas. First, we used structural entropy to measure the complex structure of a formula and found that the difficulty solving the formula is related to the structural entropy of the formula. The smaller the compressing information of a formula, the more difficult it is to solve the formula. Secondly, we proposed a -approximation strategy to approximate the structural entropy of large formulas. The experimental results showed that the proposed strategy can effectively approximate the structural entropy of the original formula and that the approximation ratio is more than 92%. Finally, we analyzed the structural properties of a formula in the solution process and found that a local search solver tends to select variables in different communities to perform the next round of searches during a search and that the structural entropy of a variable affects the probability of the variable being flipped. By using these conclusions, we also proposed an initial candidate solution generation strategy for a local search for SAT, and the experimental results showed that this strategy effectively improves the performance of the solvers CCAsat and Sparrow2011 when incorporated into these two solvers. 相似文献
74.
This work is concerned with the extension of the Jacobi spectral Galerkin method to a class of nonlinear fractional pantograph differential equations. First, the fractional differential equation is converted to a nonlinear Volterra integral equation with weakly singular kernel. Second, we analyze the existence and uniqueness of solutions for the obtained integral equation. Then, the Galerkin method is used for solving the equivalent integral equation. The error estimates for the proposed method are also investigated. Finally, illustrative examples are presented to confirm our theoretical analysis. 相似文献
75.
Recently, we developed a convenient microfluidic droplet generation device based on vacuum‐driven fluid manipulation with a piezoelectric diaphragm micropump. In the present study built on our previous work, we investigate the influence of settings applied to the piezoelectric pump, such as peak‐to‐peak drive voltage (Vp‐p) and wave frequency, on droplet generation characteristics. Stepwise adjustments to the drive voltage in ±10‐Vp‐p increments over the range of 200?250 Vp‐p during droplet creation revealed that the droplet generation rate could be reproducibly controlled at a specific drive voltage. The droplet generation rate switched within <0.5 s after the input of a new voltage. Although the droplet generation rate depended on the drive voltage, this setting had almost no influence on droplet size. The frequency over the selected range (50?60 Hz) did not markedly influence the droplet generation rate or droplet size. We show that the current fluid manipulation system can be conveniently used for both droplet generation and for rapid droplet reading, which is required in many microfluidic‐based applications. 相似文献
76.
77.
近年来,机器学习等人工智能技术被应用于蛋白质工程,其在蛋白质结构、功能预测、催化活性等研究中具有独特优势。在未知蛋白质结构的情况下,将蛋白质序列和功能特性与机器学习相结合,基于序列-活性关系(innovative sequence-activity relationship,ISAR)算法,将蛋白质氨基酸序列数字化,用快速傅里叶变换(fast four transform,FFT)进行预处理,再进行偏最小二乘回归建模,可在数据集较少情况下拟合得到最佳模型。通过机器学习对紫色球杆菌视紫红质(gloeobacter violaceus rhodopsin,GR)的突变体蛋白质氨基酸序列与光谱最大吸收波长进行建模,获得了最佳模型。用最佳索引LEVM760106建模得到的确定系数R2 为0.944,均方误差E为11.64。用小波变换进行的预处理,其R2 虽也约为0.944,但E大于11.64,不及FFT进行的预处理。方法较好地解决了蛋白质序列与功能特性之间的数学建模问题,在蛋白质工程中可为预测更优的突变体提供支持。 相似文献
78.
Mohammad Azam Saud I. Al-Resayes Agata Trzesowska-Kruszynska Rafal Kruszynski S.F. Adil N.K. Lokanath 《Journal of Saudi Chemical Society》2019,23(5):636-641
A new derivative of dioxouranium(VI) salen complex, [UO2(L)(pyridine)], where [L = N,N′-Bis(2-hydroxybenzylidene)-2,2-dimethyl-1,3-propanediamine] is synthesized and characterized by elemental analysis (C, H, N), FT-IR, ESI-MS spectrometry, UV/Vis, fluorescence, 1H and 13C NMR spectroscopy and thermal gravimetric (TG) study. Furthermore, the single crystal X-ray diffraction measurements of the complex were carried out at 100 and 273 K. The crystal structure measurements revealed that the complex has distorted pentagonal bipyramidal geometry with uranium atom located at the centre and bonded to two phenoxy oxygen and two azomethine nitrogen in tetradenate fashion and one nitrogen from pyridine making it seven coordinated. In addition, the photoluminescence property of the complex was also recorded. 相似文献
79.
80.
Leila Torkian Mostafa M. Amini Tayebeh Gorji Omid Sadeghi 《Arabian Journal of Chemistry》2019,12(7):1315-1321
In this study, multiwalled carbon nanotube (MWCNT) was modified by the pyridine group using a silane agent and characterized by infrared spectroscopy (IR), thermal analysis (TG/DTA), and elemental analysis (CHN) and scanning electron microscopy (SEM). The application of this sorbent was investigated in determination of lead ions in aqueous samples, using flame atomic absorption spectrometry (FAAS). Through this study, different parameters such as pH and sample flow rate on adsorption process and eluent concentration, volume and flow rate were optimized. The limit of detection (LOD), the relative standard deviation and the recovery of the method were 2 ng mL?1, 1.3% and 99.7%, respectively. Two standard reference materials (NIST 1571 and NIST 1572) were used to verify accuracy of this method. Finally, the sorbent was successfully applied for extraction and determination of low levels of Pb(II) ions in aqueous samples. 相似文献