β-榄香烯振动光谱的量子化学从头计算

利用G98及GAMESS从头计算程序的RHF／6－31方法,对β－榄香烯的全部振动基频作了计算,并与实测红外光谱做了对比,归属了它们的振动模式,讨论了它们的特征基频,并对理论计算的振动频率进行了标度校正。     

Guajamers A-I,Rearranged Polycyclic Phloroglucinol Meroterpenoids from Psidium guajava Leaves and Their Antibacterial Activity

Main observation and conclusion Eight new polycyclic phloroglucinol meroterpenoids guajamers A-H (1-8),a methylated benzoylphloroglucinol meroterpenoid guajamer...     

An effective method for evaluating the image-sticking effect of TFT-LCDs by interpretative modelling of optical measurements

The conventional method of evaluating the image-sticking effect of a LCD module is inspection by sight, because the residual optical difference between two stressing areas is small and viewing angle-dependent, so that it is difficult to obtain a significant optical difference value by instrumental measurement. We propose an effective method for evaluating the image-sticking effect of a TFT-LCD module by directly measuring its time evolution of transmission with the TFT glass turned off after a period of pattern stress. In this way, the liquid crystal system under charge equilibrium in constant-charge mode shows a dramatically amplified optical difference. Further, we interpret the measured results by a modelling that combines the calculation of liquid crystal director orientation and ionic charge distribution. It is supposed that there are four time constants that dominate the overall sticking phenomenon and belong to four transient processes: adsorption of ions, desorption of free ions, desorption of stuck ions, and TFT leakage. The modelling shows good accordance between measured and simulated results when fitting parameters are properly chosen.     

Coral reef-like polyanaline nanotubes prepared by a reactive template of manganese oxide for supercapacitor electrode

Coral reef-like PANI nanotubes composed of nanopaticles were successfully synthesized by a reactive template of manganese oxide.The structure was characterized by using SEM,TEM,and FT-IR,and the supercapacitive behaviors of these nanotubes were investigated with cyclic voltammetry（CV）,and charge-discharge tests,respectively.A maximum specific capacitance of 533 F/g could be achieved in 1mol/L aqueous H₂SO₄ with the potential range of -0.2 to 0.8 V（vs.the saturated calomel electrode） in a half-cell setup configuration for PANI electrode,suggesting its potential application in the electrode material for electrochemical capacitors.     

Highly efficient oxidation of 2-imidazoline-5-carboxylic derivatives to imidazole-5-carboxylic derivatives by dioxygen

A highly efficient and environmental-benign oxidation by dioxygen (or air) as the sole oxidant was first applied for the conversion of 2-imidazoline-5-carboxylic derivatives to imidazole-5-carboxylic derivatives in very good and excellent yields. The substituent effect on 2-imidazoline ring was investigated. This protocol was also suitable for the synthesis of 2-imidazoles in relatively large scale.     

A modular approach to the synthesis of 1,4,5-substituted-2-aminoimidazoles

Diversified 1,4,5-substituted-2-aminoimidazoles were rapidly assembled via sequential N–H insertion and Grignard addition to α-diazoesters. Lead compounds were identified as antibiotics against Gram-positive bacteria with an MIC value as low as 2 μg/mL.     

Direct transition metal-free C-S bond formation: synthesis of 2-aminobenzothiazole derivatives via base-mediated approach

A general, efficient, and more practical protocol for the base-mediated intermolecular or intramolecular S-arylation leading to the 2-aminobenzothiazole derivatives is reported. Remarkably, all reactions were carried out under transition-metal-free conditions with good to excellent yields, rendering the methodology presented herein highly valuable from both environmental and economic points of view.     

Copper‐catalyzed Clauson–Kass pyrroles synthesis in aqueous media

An efficient and convenient copper‐catalyzed Clauson–Kass reaction of 2,5‐dimethoxytetrahydrofuran with amines in aqueous media has been developed, providing a wide range of N‐substituted pyrroles in good yields. It is noteworthy that the Clauson–Kass reaction of 2,5‐dimethoxytetrahydrofuran with p‐phenylenediamine or m‐phenylenediamine proceeds smoothly to afford the corresponding monopyrroles and bispyrroles with high selectivity in impressive yields. A plausible mechanism for the formation of N‐substituted pyrroles has been proposed. Copyright © 2012 John Wiley & Sons, Ltd.     

Sorption equilibria of CO2 on silica-gels in the presence of water

The sorption equilibria of carbon dioxide on three types of silica gel (SG) with different pore size distributions in the presence of water were studied experimentally using a volumetric method at 275?K with pressures from 0 to 3.7?MPa. Both the pore size distribution of the silica gel and the quantity of pre-sorbed water impact the formation of the CO₂ hydrates. For wet silicon gel A(SG-A) with water loading ratio of 0.75, the highest CO₂ sorption was about 2.5?mmol of CO₂ per gram of dry sorbent at 275?K. Similarly, the highest sorption was about 2.7?mmol for wet SG-B with R _w =0.81. However, CO₂ hydrate did not form on the wet surface of SG-C due to its large pore sizes.