Chemical composition and antifungal activity of essential oils of Thuja sutchuenensis, a critically endangered species endemic to China

The essential oils from leaves, twigs and stems of large trees and shrub-like trees of Thuja sutchuenensis were extracted by hydrodistillation and supercritical fluid extraction, and analyzed by GC and GC-MS. The essential oil composition differed significantly among the three organs, as well as between large trees and shrub-like trees. Furthermore, consistent with the eastern Asia-North American disjunct distribution of the genus, many differences in the essential oil composition between T. sutchuenensis and other Thuja species were apparent. The essential oils exhibited a certain degree of antifungal activity against six strains of human pathogenic fungi.     

New observation on a class of old reactions: Chemoselectivity for the solvent-free reaction of aromatic aldehydes with alkylketones catalyzed by a double-component inorganic base system

Solvent-free reactions of aromatic aldehydes with three representative ketones, including acetophenone, acetone and cyclohexanone, have been examined under the catalysis of a low-cost inorganic base system consisting of NaOH and K₂CO₃. It was found that the chemoselectivity of the reactions is in close relationship with the composition of the reactants and the doublecomponent catalyst. Under the optimized experimental conditions, 1,2,3,4,5-pentasubstituted cyclohexanols, α,β-unsaturated ketones and Claisen-Schmidt bicondensation products were obtained in high yields. Two Kostanecki’s triketones were separated, The composition and structure were affirmed by X-ray crystallographic analysis.     

Assessment of linear finite‐difference Poisson–Boltzmann solvers

CPU time and memory usage are two vital issues that any numerical solvers for the Poisson–Boltzmann equation have to face in biomolecular applications. In this study, we systematically analyzed the CPU time and memory usage of five commonly used finite‐difference solvers with a large and diversified set of biomolecular structures. Our comparative analysis shows that modified incomplete Cholesky conjugate gradient and geometric multigrid are the most efficient in the diversified test set. For the two efficient solvers, our test shows that their CPU times increase approximately linearly with the numbers of grids. Their CPU times also increase almost linearly with the negative logarithm of the convergence criterion at very similar rate. Our comparison further shows that geometric multigrid performs better in the large set of tested biomolecules. However, modified incomplete Cholesky conjugate gradient is superior to geometric multigrid in molecular dynamics simulations of tested molecules. We also investigated other significant components in numerical solutions of the Poisson–Boltzmann equation. It turns out that the time‐limiting step is the free boundary condition setup for the linear systems for the selected proteins if the electrostatic focusing is not used. Thus, development of future numerical solvers for the Poisson–Boltzmann equation should balance all aspects of the numerical procedures in realistic biomolecular applications. © 2010 Wiley Periodicals, Inc. J Comput Chem, 2010     

Measurement of neutron-induced activation cross sections of lanthanum at 14.8 MeV

Cross-sections for (n,p), (n,α), (n,n′α), (n,t) and (n,2p) reactions have been measured on ¹³⁹La isotope at the neutron energy 14.8 MeV using the activation technique in combination with high-resolution gamma-ray spectroscopy. Neutrons were produced via the ³H(d,n)⁴He reaction using a solid tritium–titanium target. The neutron fluences were determined using the monitor reaction ²⁷Al(n,α)²⁴Na. The neutron energy in this measurement was determined by cross section ratios for the ⁹⁰Zr(n,2n)^89m+gZr and ⁹³Nb(n,2n)^92mNb reactions. Data are reported for the following reactions: ¹³⁹La(n,p)¹³⁹Ba, ¹³⁹La(n,α)¹³⁶Cs, ¹³⁹La(n,n′α)^135mCs, ¹³⁹La (n,t)^137mBa, and ¹³⁹La(n,2p)¹³⁸Cs. The cross sections were discussed and compared with experimental data found in the literature, and with the comprehensive evaluation data in ENDF/B-VII.0, JENDL-3.3, JEFF-3.1/A, and TENDL-2008 libraries.     

Rapid magnetic solid-phase extraction based on magnetite/silica/poly(methacrylic acid–co–ethylene glycol dimethacrylate) composite microspheres for the determination of sulfonamide in milk samples

A novel magnetic solid-phase extraction (MSPE) sorbent, magnetite/silica/poly (methacrylic acid–co-ethylene glycol dimethacrylate) (Fe₃O₄/SiO₂/P(MAA-co-EGDMA)), was developed. This MSPE material was prepared by distillation–precipitation polymerization of MAA and EGDMA in the presence of Fe₃O₄/SiO₂ microspheres with the surface containing abundant reactive double bonds. The resultant sorbent material was characterized by elemental analysis, electron microscopy, X-ray diffraction and Fourier-transformed infrared spectroscopy. In this work, eleven sulfonamides (SAs) were selected as model analytes to validate the extraction performance of this new MSPE sorbent. Noticeably, the extraction can be carried out quickly, the extraction time for the SAs onto Fe₃O₄/SiO₂/P(MAA-co-EGDMA) sorbent can be clearly shortened to 0.5 min. The desorption solution of SAs was analyzed by LC–MS/MS, and the results showed that the recoveries of these compounds were in the range of 87.6–115.6%, with relative standard deviations ranging between 0.9% and 10.8%; the limit of detection were in the range of 0.5–49.5 ng/L.     

Calculating critical relative humidity from solubility according to Pitzer ion interaction model

The solubility and the critical relative humidity (H(cr)) of 14 drugs and inorganic salts were determined, the relationship between the H(cr) and the solubility was explored theoretically, and the H(cr) was calculated in the light of Raoult's law and Pitzer ion interaction model from their solubility. The results indicate that the H(cr) values calculated by Raoult's law in high humidity (H(cr)>80%) and by Pitzer ion interaction model in low humidity (H(cr)<80%) are comparable to the measured ones.     

Synthesis, self-assembly, and charge transporting property of contorted tetrabenzocoronenes

A facile route has been developed for the preparation of a new family of contorted 1.2,3.4,7.8,9.10-tetrabenzocoronenes (TBCs). A two-step cyclization reaction, i.e., oxidative photocyclization followed by FeCl(3)-mediated intramolecular cyclodehydrogenation, was carried out on the olefin precursors to obtain the final TBC compounds. These new TBC molecules have contorted conformation due to steric overcrowding as disclosed by single-crystal crystallographic analysis. Nevertheless, they showed extended π-conjugation compared with coronene and exhibited strong aggregation in solution. The thermal behavior and self-assembly of TBC-C8 in solid were studied by a combination of thermogravimetric analysis (TGA), differential scanning calorimetry (DSC), powder X-ray diffraction (XRD), scanning electron microscope (SEM), and transmission electron microscope (TEM). Compound TBC-C8 showed very good thermal and photostability and exhibited long-range ordered π-stacking in the bulk state. Moreover, uniform nanofibers with tens of micrometer length are formed in the drop-casted thin films. TBC-C8 also possesses a desirable HOMO energy level (-5.10 eV), which allows efficient charge injection from electrodes such as gold electrode. The charge carrier mobilities were determined by using the space-charge limited-current (SCLC) technique and high average hole mobility of 0.61 cm(2) V(-1) s(-1) was obtained for TBC-C8.     

Determination and quantification of active phenolic compounds in pigeon pea leaves and its medicinal product using liquid chromatography–tandem mass spectrometry

A novel method using liquid chromatography coupled to electrospray ionization mass spectrometry (LC-ESI-MS) has been optimized and established for the qualitative and quantitative analysis of ten active phenolic compounds originating from the pigeon pea leaves and a medicinal product thereof (Tongluo Shenggu capsules). In the present study, the chromatographic separation was achieved by means of a HiQ Sil C18V reversed-phase column with a mobile phase consisting of methanol and 0.1% formic acid aqueous solution. Low-energy collision-induced dissociation tandem mass spectrometry (CID-MS/MS) using the selected reaction monitoring (SRM) analysis was employed for the detection of ten analytes which included six flavonoids, two isoflavonoids and two stilbenes. All calibration curves showed excellent coefficients of determination (r(2) ≥ 0.9937) within the range of tested concentrations. The intra- and inter-day variations were below 5.36% in terms of relative standard deviation (RSD). The recoveries were 95.08-104.98% with RSDs of 2.06-4.26% for spiked samples of pigeon pea leaves. The method developed was a rapid, efficient and accurate LC-MS/MS method for the detection of phenolic compounds, which can be applied for quality control of pigeon pea leaves and related medicinal products.     

在氧化铈表面掺铝以显著提高其抛光光学玻璃的抛蚀量

将水合碳酸铈与硝酸铝和氨水共同进行机械球磨,使新形成的无定型氢氧化铝包覆在细小的碳酸铈颗粒表面,经脱水干燥和煅烧,以制备出表面掺杂有氧化铝的氧化铈。结果表明:球磨中间产物仍然以水合碳酸铈为主,氢氧化铝的形成阻碍了碳酸铈的无定型化和向氢氧化铈的转化过程。在氧化铝掺杂量不超过10%的条件下,煅烧产物均具有立方萤石型结构。所有掺杂铝的氧化铈粉体对ZF7和K9光学玻璃的抛光速率均比纯氧化铈的有很大提高,证明铝的掺杂能够大大提高氧化铈的抛光性能。其最佳掺杂量为0.6%,煅烧条件为在1000℃下煅烧2 h。此时的MRR值为纯氧化铈的两倍以上。     

NdFeB材料微波吸收特性的研究

采用高能球磨和晶化热处理方法制备钕铁硼吸波粉体,研究制备工艺对钕铁硼粉体吸波性能的影响。结果发现:高能球磨和适当晶化热处理可改善NdFeB粉体的组织结构、复介电常数和复磁导率;NdFeB粉体的反射率最小值为-15.5 dB,高能球磨48 h后粉体的反射率最小值降到-23 dB,高能球磨粉体经600℃晶化热处理后反射率最小值为-19 dB;高能球磨和晶化热处理可降低NdFeB粉体的吸收峰频率;高能球磨会使NdFeB粉体的吸波带宽变窄,经600℃晶化热处理后吸波带宽变宽,并且随着晶化热处理的温度升高,吸波带宽变得更宽。