An Alternating Polymer of Two Building Blocks Based on B←N Unit:Non-fullerene Acceptor for Organic Photovoltaics

B←N coordination bond can be used to develop polymer electron acceptors for efficient all-polymer solar cells(all-PSCs). Here, we report a new alternating conjugated polymer containing two building blocks based on B←N unit. The polymer exhibits strong light absorption in the visible range, low-lying LUMO/HOMO energy levels and moderate electron mobility. The resulting all-PSC devices exhibit power conversion efficiencies of 1.50%–2.47%.     

用有限元自适网格控制结构应力分析的精度

本文涉及有限元结构应务分析精度控制的三个基本方面：１）自适应的有限元网格自动生成技术；２）有限元应力分析的误差估计：３）用单元尺寸场将误差分布用于形成新网格。     

无标记DNA在氨基改性导电聚吡咯表面的固定/杂交

通过吡咯(Py)与其衍生物——6-吡咯己胺(PyHA)的共聚物聚(吡咯-co-6-吡咯己胺)[poly(Py-co-PyHA)]的合成研究,并采用电化学循环伏安法来考察体系的电化学活性.在缓冲溶液中,由于探针DNA链上的负电荷与共聚物分子链上的正电荷之间存在强烈的静电吸引力,使得DNA能够固定在导电聚合物膜上.实验结果证明,目标DNA和聚吡咯薄膜之间不存在非特异性吸附,而能和探针DNA进行顺利杂交.此结果为以后研究更为敏感的DNA固定及导电聚合物敏感膜提供了实验基础.     

Amminelithium Amidoborane Li(NH3)NH2BH3: A New Coordination Compound with Favorable Dehydrogenation Characteristics

The monoammoniate of lithium amidoborane, Li(NH₃)NH₂BH₃, was synthesized by treatment of LiNH₂BH₃ with ammonia at room temperature. This compound exists in the amorphous state at room temperature, but at ?20 °C crystallizes in the orthorhombic space group Pbca with lattice parameters of a=9.711(4), b=8.7027(5), c=7.1999(1) Å, and V=608.51 ų. The thermal decomposition behavior of this compound under argon and under ammonia was investigated. Through a series of experiments we have demonstrated that Li(NH₃)NH₂BH₃ is able to absorb/desorb ammonia reversibly at room temperature. In the temperature range of 40–70 °C, this compound showed favorable dehydrogenation characteristics. Specifically, under ammonia this material was able to release 3.0 equiv hydrogen (11.18 wt %) rapidly at 60 °C, which represents a significant advantage over LiNH₂BH₃. It has been found that the formation of the coordination bond between ammonia and Li⁺ in LiNH₂BH₃ plays a crucial role in promoting the combination of hydridic B? H bonds and protic N? H bonds, leading to dehydrogenation at low temperature.     

On-line coupling of in-tube boronate affinity solid phase microextraction with high performance liquid chromatography-electrospray ionization tandem mass spectrometry for the determination of cis-diol biomolecules

Boronate affinity solid phase microextraction (BA-SPME) is a new format appeared recently with great potential for specific extraction of cis-diol-containing compounds. Unlike conventional SPME, BA-SPME relies on covalent interactions and thereby features with specific selectivity, eliminated matrix effect and manipulable capture/release. However, only on-fiber BA-SPME and its off-line combination with high performance liquid chromatography (HPLC) have been reported so far. In this study, we report on-line coupling of in-tube BA-SPME with HPLC-electrospray ionization tandem mass spectroscopy (in-tube BA-SPME-HPLC-ESI-MS/MS) for the specific and sensitive determination of cis-diol-containing biomolecules. A boronate affinity extraction phase was prepared onto the inner surface of the capillary by copolymerization of vinylphenylboronic acid (VPBA) and ethylene glycol dimethacrylate (EDMA). The extraction conditions were optimized by choosing appropriate extraction/desorption solutions and extraction time. The extraction capacity, linear range, reproducibility and life-time were investigated. The developed method was successfully applied for the determination of dopamine in urine samples. Since many cis-diol-containing compounds are of great biological importance, the in-tube BA-SPME-HPLC method can be a promising tool.     

Design, synthesis, and in vitro evaluation of potential West Nile virus protease inhibitors based on the 1-oxo-1,2,3,4-tetrahydroisoquinoline and 1-oxo-1,2-dihydroisoquinoline scaffolds

The 1-oxo-1, 2, 3, 4-tetrahydroisoquinoline and 1-Oxo-1, 2-dihydroisoquinoline scaffolds were utilized in the design and solution phase synthesis of focused libraries of compounds for screening against West Nile Virus (WNV) protease. Exploratory studies have led to the identification of a WNV protease inhibitor (a 1-oxo-1, 2-dihydroisoquinoline-based derivative, 12j) which could potentially serve as a launching pad for a hit-to-lead optimization campaign. The identified hit was devoid of any inhibitory activity toward a panel of mammalian serine proteases.     

Properties of MgB2 bulks after combined doping with Fe and C by adding Iron(II) lactate (C6H10FeO6)

Bulk MgB₂ doped with C and Fe was prepared by using the solid state sintering method with C₆H₁₀FeO₆ as dopant. The phase composition, microstructure, and superconducting properties were studied. X-ray diffraction (XRD) shows the presence of iron after the doping. The addition of C₆H₁₀FeO₆ increases the a- and c-axis parameters of MgB₂, as evidenced by the shifting of the (100) and (002) peaks to a lower angle on the XRD patterns. Fe atoms were distributed uniformly, as shown by the field emission scanning electron microscope images, while the magnetization of the sample was dominated by the signals from the MgB₂ superconductor, although the iron-containing materials also contributed a minor amount of magnetization. The residual resistivity ratio was decreased as the C₆H₁₀FeO₆ doping level increased. The critical temperature also decreased with increased doping level, as did the critical current density, J_c. The doping also caused decreases in the irreversibility field, H_irr, and the upper critical field, H_c2. The decrease in H_c2 and H_irr, together with the harmful effects from impurity phases such as MgO is the reason for the decrease in J_c.     

Molecular modeling for the interaction between proteasome beta 5 subunit and organotin compounds

It has been reported that organotins can inhibit the proteasomal chymotrypsin-like activity and induce cell death, but the interaction mode of organotins with proteasome has not been well defined. In this study, the IC₅₀ of butyltins and phenyltins against the proteasomal activity and the nature of their inhibition were investigated. It was found that both mono- and di-organotins were weak, reversible inhibitors against the proteasome, while tributyltin and triphenyltin were potent, irreversible proteasome inhibitors. In silico studies using the reversible organotin proteasome inhibitors demonstrated a tight correlation of the estimated proteasomal inhibition constants (Ki) with the experimental IC₅₀ values for proteasome inhibition. Furthermore, the Sn atom in TBT and TPT was found susceptible to form a coordinate bond with Thr 1 O^γ of the β5 subunit, which may account for the irreversible proteasome inhibition. The computational docking approach well predicted the inhibition nature of organotins toward the proteasomal chymotrypsin-like activity. This predictive model might aid in understanding the cytotoxic behavior of similar organometallic compounds.     

New implementations of MRCI in semiempirical frameworks

Multireference configuration interaction with single and double excitations (MRCISD) as well as its analytic CI gradients has been implemented in the semiempirical framework. The hole‐particle symmetry and a mixed driven model for computing coupling coefficients have been used in the new code that allows us to perform MRCI and gradient calculations with higher efficiency and less storage requirements. © 2010 Wiley Periodicals, Inc. J Comput Chem, 2010     

Encapsulation of polyaniline in 3-D interconnected mesopores of silica KIT-6

Composite material PANI/KIT-6, with polyaniline (PANI) chains encapsulated in the 3-D interconnected pore channels of mesoporous silica, KIT-6, has been synthesized via a gas-phase method. The composite formation and the presence of PANI inside the pore channels of KIT-6 were evidenced by Fourier transform infrared spectroscopy (FTIR), scanning electron microscopy (SEM), small-angle X-ray scatter (SAXS), transmission electron microscopy (TEM), and N₂ adsorption–desorption isotherms. The PANI/KIT-6 composite showed good electrical conductivity (2.4 × 10^?3 S/cm) due to the formation of 3-D networks of PANI inside the 3-D interconnected channels of KIT-6. The resistance of PANI/KIT-6 composite at different relative humidities (RH) was investigated. An essentially linear relationship between the relative resistance of the composite and the relative humidity of the environment was found from 11.3% to 97.3% RH.