微波辐射下无催化剂一锅法合成N-甲基十氢吖啶-1,8-二酮化合物

为了研究从简单易得的原料在无催化剂的条件下一锅法合成N-甲基十氢吖啶-1,8-二酮化合物，我们以各类醛（脂肪醛、芳香醛、二醛）、达咪酮或1,3-环己二酮和甲胺为原料，以乙二醇或水为溶剂，经微波辐射，一步反应得到了一系列N-甲基十氢吖啶-1,8-二酮化合物。反应时间从传统热反应的4-5小时缩短至2-10分钟，产率较高（56-95%），并且不需要使用催化剂。该反应后处理方便，只需要简单洗涤，环境友好，为合成此类化合物提供了一种简便、有效的合成方法。该方法不仅适用于一元脂肪醛、芳香醛，还适用于芳香二醛，因此可以合成含有一个或两个十氢吖啶结构单元的杂环化合物。     

微波辐射下三组分“一锅法”合成5-芳基-1,5,6,7,8,9-六氢化-2H-吡唑[5,4-b]并喹啉-6-酮

在微波辐射下以芳醛、1,3-环己二酮或达米酮和氨基吡唑为原料, 用乙二醇作能量转移剂, 三组分“一锅法”快速合成了一系列吡唑[5,4-b]并喹啉类化合物. 该方法速度快(30～90 s), 产率高(88%～98%), 环境友好. 产物结构通过红外光谱、核磁共振谱和元素分析证实, 化合物4e的单晶经X射线衍射分析, 进一步确证了产物结构.     

Microwave-assisted solvent-free synthesis of substituted 2-quinolones

A rapid and efficient method for the preparation of a variety of substituted 2-quinolones has been developed through the reactions of o-aminoarylketones with ester compounds containing a reactive α-methylene moiety in the presence of a catalytic amount of cerium chloride heptahydrate under solvent-free conditions in high yields. The rate and yield of the reaction are considerably improved by employing microwave irradiation.     

Synthesis of 2-Aminochromene Derivatives Catalyzed by KF／Al2O3

A series of 2-aminochromene derivatives including 2-amino-ben-zo[ h ] chromene, 2-amino-benzo [ f ] chromene and 2-amino-pyrano [3,2-h ]quinolin derivatives was synthesized from aryl-aldehyde, malononitrile or ethyl cyanoacetate and 1-naphthol or 2-naphthoi or 8-hydroxyquinoline in refluxing ethyl alcohol cat-alyzed by KF-Al2O3. The structures were confirmed by X-ray analysis.     

Ab initio quantum chemical studies of the reactions of CF3CFHO2 with HO2

The potential energy surface (PES) for the CF₃CFHO₂+HO₂ reaction has been theoretically investigated using the DFT [B3LYP/6‐311G(d,p)] and B3LYP/6‐311++G(3df,3pd)//B3LYP/6‐311G(d,p) levels of theory. Both singlet and triplet PESs are investigated. The reaction mechanism on the triplet surface is simple. It is revealed that the formation of CF₃CFHOOH+³O₂ is the dominant channel on the triplet surface. On the basis of the ab initio data, the total rate constants for the reaction CF₃CFHO₂+HO₂ in the T = 210–500 K range have been computed using conventional transition state theory with Wigner's tunneling correction and have been fitted by a rate constant expression as k = 1.04 ×10^?12(cm³ molecule^?1 s^?1) exp (700.33/T). Calculated transition state rate constants with Wigner's tunneling correction for the reaction CF₃CFHO₂+HO₂ are in good agreement with the available experimental values. © 2006 Wiley Periodicals, Inc. Int J Quantum Chem, 2007     

A Clean Synthesis of 1,4‐Diarylquinoline Derivatives Catalyzed by TEBAC in Aqueous Media

A series of 1,4‐diarylquinoline derivatives were synthesized by the reaction of arylmethylidenemalononitriles or 2‐cyano‐3‐aryl‐1‐acrylate and 3‐arylamino‐5,5‐dimethylcyclohex‐2‐enone in aqueous media at 100 °C catalyzed by TEBAC. Meanwhile, the water medium was chosen as green solvent.     

Correlation of phase equilibria of amino acids and peptides in aqueous solution based on the perturbation theory of equation of state

In this paper, the activity coefficients of amino acids and simple peptides in aqueous solutions were correlated by using a three parameters model based on the perturbation theory. The adjustable parameters of this model were obtained from the experimental data and a relation for calculating the activity coefficient is derived. The calculated activity coefficients of amino acids and simple peptides obtained show that the equation of state based on the perturbation model can be used to correlate the activity coefficients of amino acids more accurately than the other models. A correlation for the solubility of amino acids in aqueous solutions is also derived. The results show that this correlation can accurately correlate the solubility of amino acids in aqueous solution over a wide range of temperatures (0–100 °C).     

Synthesis and Crystal Structure of 1,7,7-Trimethyl- 4-（4-methoxyphenyl）-4,6,7,8-tetrahydroquinoline- 2,5（1H,3H）-diones under Microwave Irradiation

1 INTRODUCTION Various quinolone derivatives are known to dis- play interesting biological properties ranging from microbial activity to cytotoxicity[1]. They have been reported as antiviral (HIV-1)[2] and antitumor agents[3] as well as used as tubulin[4], topoisomerase[5] and thrombocyte inhibitors[6]. As a member of the quino- lone family, substituted N-phenyl-2-quinolones re-present the structural basis of many biologically active compounds, such as protein kinase inhibitors, immunodu…     

Experimental study and numerical modeling of brittle fracture of carbonate rock under uniaxial compression

The brittle carbonate rock taken from the Tarim Oilfield is tested in laboratory under uniaxial compression. The acoustic emission (AE) is used to monitor the microcracking activity in rock during the experiment. Moreover, the 3D tomograms of carbonate rock after uniaxial compression are obtained by using CT imaging technology, which indicates that microcracks mutually interconnect and eventually form macroscopic fractures after failure. The PFC2D is used to model the behavior of brittle rock including microcracks propagation. The stress–strain curve and cracks distribution in rock model are obtained from the PFC simulation. The numerical results agree with the experimental test well.