Improved and Efficient Synthesis of Pyrrolo[2,3,4‐kl]acridin‐1‐one Derivatives under Ultrasound Irradiation

A improved and efficient procedure for the synthesis of pyrrolo[2,3,4‐kl]acridin‐1‐one derivatives via the reaction of isatin and enaminone catalyzed by ceric ammonium nitrate under ultrasonic condition has been developed. Compared with the conventional methods, the remarkable advantages of this method are mild reaction conditions, operational simplicity, higher yield, and shorter reaction times.     

Synthesis of Novel Tricyclic 1,5‐Benzothiazepine Derivatives Bearing Quinoline Moiety via [2 + 2] Cycloaddition Reaction

A series of new tricyclic 1,5‐benzothiazepine derivatives were synthesized by the reaction of 1,5‐benzothiazepine containing 2‐phenoxy‐quinoline with chloracetyl chloride and phenoxyacetyl chloride. The structures of the target compounds were confirmed by IR, ¹H NMR MS, and elemental analysis.     

An Efficient Synthesis of Isoxazoles and Pyrazoles under Ultrasound Irradiation

A series of 5‐arylisoxazole and 5‐aryl‐1H‐pyrazole derivatives was synthesized by the reaction of 3‐(dimethylamino)‐1‐arylprop‐2‐en‐1‐one with hydroxylamine hydrochloride or hydrazine hydrate under ultrasound irradiation without using any catalyst. This method has the advantages of easier work‐up, mild reaction condition, high yields, shorter reaction time, and environmentally benign procedure.     

Investigation on Photophysical Properties of D–π–A–π–D‐Type Fluorenone‐Based Linear Conjugated Oligomers by Using Femtosecond Transient Absorption Spectroscopy

The effects of π‐spacer and electron donor groups on the photophysical behaviors of fluorenone‐based linear conjugated oligomers have been systemically investigated. Solvent‐dependent steady‐state measurements exhibit that the fluorene vinylene (FV) spacer and the electron‐donating ability of donor group are able to modulate the spectral features of oligomers and the fluorescence quantum yield could decrease with the increasing of the solvent polarity. Meanwhile, quantum chemical calculation simulates their absorption spectra, and analyzes their electron transition components simultaneously. The transient absorption measurements focus on the photoexcitation dynamics of these oligomers in the toluene solution, which show that an intramolecular charge transfer state exists in the relaxation process of excited states, and its generation process could accelerate with the introduction of FV spacer and the enhancement of donor strength.     

Investigation on “Excimer” Formation Mechanism of Linear Oligofluorenes‐Functionalized Anthracenes by Using Transient Absorption Spectroscopy

We study the photophysical characters of two oligofluorenes‐functionalized anthracenes molecules with different fluorine‐vinylene (FV) units, which exhibits that “excimer” state appears in the solution after photoexcitation. The dynamic data shows that two mechanisms are responsible for the generation of “excimer”. The fast one is controlled by the arene‐arene interaction between molecules and the slow one is influenced by the diffusion motion of molecules. Increasing the number of FV units may suppress the DM‐dependent “excimer” and enhance the yield of intrinsic fluorescence, which finally improves the fluorescence property of molecules in solution.     

氢气还原制备高电容多孔Mn3O4/rGO复合材料

Mn3O4资源丰富、结构稳定,具有较高的理论电容,是一种较有潜力的超级电容器材料,但其较差的导电性却阻碍了其在这方面应用。本论文以实心ε-MnO2微米粉体和具有亲水性的GO粉体为原料,在去离子水中通过磁力搅拌和冷冻干燥制备出具有良好接触的MnO2/GO复合粉体。然后经一步氢气还原处理,使实心ε-MnO2和GO同步转化为具有纳米多孔结构的多孔Mn3O4和RGO,从而获得分散均匀、具有高比表面积和优良导电性的高性能Mn3O4/RGO复合粉体。经电化学测试可知,Mn3O4/RGO复合粉体在2 mV/s的扫描速率下的比电容为25.2 F/g且具有较好的电容留存率。     

Synthesis,Crystal Structure,and Properties of the 3D Porous Framework [Zn(INAIP)]·DMA·H2O

A new three‐dimensional (3D) porous framework [Zn(INAIP)] · DMA · H₂O ( 1 ) [INAIP = 5‐(isonicotinamido)isophthalate, DMA = N,N′‐dimethylacetamide] was synthesized by solvothermal methods and characterized by single‐crystal and powder X‐ray diffraction, as well as thermogravimetric analysis. The results of X‐ray diffraction analyses revealed that complex 1 has an unusual 3D architecture with the (3,6)‐connected rutile ( rtl ) topology. The adsorption behavior shows that compound 1 exhibits selective adsorptions of CO₂ over N₂ after the removal of the solvent molecules within the pores.     

An estimation method of binding free energy in terms of ABEEMσπ/MM and continuum electrostatics fused into LIE method

A method is proposed for the estimation of absolute binding free energy of interaction between proteins and ligands. The linear interaction energy method is combined with atom‐bond electronegativity equalization method at σπ level Force field (fused into molecular mechanics) and generalized Born continuum model calculation of electrostatic solvation for the estimation of the absolute free energy of binding. The parameters of this method are calibrated by using a training set of 24 HIV‐1 protease–inhibitor complexes (PDB entry 1AAQ). A correlation coefficient of 0.93 was obtained with a root mean square deviation of 0.70 kcal mol^?1. This approach is further tested on seven inhibitor and protease complexes, and it provides small root mean square deviation between the calculated binding free energy and experimental binding free energy without reparametrization. By comparing the radii of gyration and the hydrogen bond distances between ligand and protein of three training model molecules, the consistent comparison result of binding free energy is obtained. It proves that this method of calculating the binding free energy with appropriate structural analysis can be applied to quickly assess new inhibitors of HIV‐1 proteases. To test whether the parameters of this method can apply to other drug targets, we have validated this method for the drug target cyclooxygenase‐2. © 2010 Wiley Periodicals, Inc. J Comput Chem, 2011     

A novel graphical representation of protein sequences and its application

On the basis of information on the evolution of the 20 amino acids and their physiochemical characteristics, we propose a new two-dimensional (2D) graphical representation of protein sequences in this article. By this representation method, we use 2D data to represent three-dimensional information constructed by the amino acids' evolution index, the class information of amino acid based on physiochemical characteristics, and the order of the amino acids appearing in the protein sequences. Then, using discrete Fourier transform, the sequence signals with different lengths can be transformed to the frequency domain, in which the sequences are with the same length. A new method is used to analyze the protein sequence similarity and to predict the protein structural class. The experiments indicate that our method is effective and useful.