β-卤素取代对杯[4]吡咯构象及主-客体相互作用的影响II. 密度泛函理论研究

应用密度泛函理论对杯[4]吡咯及卤素取代杯[4]吡咯模型分子的自由主体以及其卤素离子复合物体系进行计算研究. 结果表明, 杯[4]吡咯β位被卤素拉电子基团取代后, 主体分子的构象特征受吡咯单元的偶极影响; β-卤素取代导致了杯[4]吡咯对卤素离子的结合作用增强, 且当β位为氯取代时, 杯[4]吡咯对卤素离子的结合能力最强. 并从振动光谱、NBO电荷布居、相互作用的前线轨道、“活性”构象的偶极矩和Mulliken成键布居等方面阐述β-卤素取代对杯[4]吡咯与卤素离子之间的主-客体相互作用的影响.     

结构化学中可观测物理量的确定值与平均值

以类氢原子轨道的组合态为体系,分析了能量和轨道角动量具有确定值的条件。并结合实例讨论了非本征态下的位置、能量和轨道角动量平均值的计算中容易出现的若干问题。     

Spacer layer thickness fluctuation scattering in a modulation-doped AlxGa1-xAs/GaAs/AlxGa1-xAs quantum well

We theoretically study the influence of spacer layer thickness fluctuation（SLTF） on the mobility of a twodimensional electron gas（2DEG） in the modulation-doped Al x Ga 1 x As/GaAs/Al x Ga 1 x As quantum well.The dependence of the mobility limited by SLTF scattering on spacer layer thickness and donor density are obtained.The results show that SLTF scattering is an important scattering mechanism for the quantum well structure with a thick well layer.     

Highly efficient iodine-catalyzed hydroarylation of arenes with styrenes

Iodine mediates the hydroarylation of styrenes with arenes and heteroarenes to afford 1,1-diarylalkanes in good to high yields. Details regarding the substrate scope and selectivity of this hydroarylation reaction are discussed.     

Organic bulk heterojunction photovoltaics incorporating cyclopenteno[60]fullerene monoadducts as n-type materials display superior power conversion efficiency than with PC61BM

Organic bulk heterojunction photovoltaics, merely incorporating monoadducts of cyclopenteno[60]fullerenes (CPFs) as n-type materials and P3HT as p-type materials, display superior power conversion efficiency up to 4.6 ± 0.12%, superseding that with PC₆₁BM/P3HT (3.8 ± 0.20%) for ca. 20%, under AM 1.5G irradiation―primarily attributed to the lack of homo-conjugation on CPFs and their higher LUMO energy levels.     

Solid-phase microfibers based on polyethylene glycol modified single-walled carbon nanotubes for the determination of chlorinated organic carriers in textiles

Based on polyethylene glycol modified single-walled carbon nanotubes, a novel sol–gel fiber coating was prepared and applied to the headspace microextraction of chlorinated organic carriers (COCs) in textiles by gas chromatography-electron capture detection. The preparation of polyethylene glycol modified single-walled carbon nanotubes and the sol–gel fiber coating process was stated and confirmed by infrared spectra, Raman spectroscopy, and scanning electron microscopy. Several parameters affecting headspace microextraction, including extraction temperature, extraction time, salting-out effect, and desorption time, were optimized by detecting 11 COCs in simulative sweat samples. Compared with the commercial solid-phase microextraction fibers, the sol–gel polyethylene glycol modified single-walled carbon nanotubes fiber showed higher extraction efficiency, better thermal stability, and longer life span. The method detection limits for COCs were in the range from 0.02 to 7.5 ng L⁻¹ (S/N = 3). The linearity of the developed method varied from 0.001 to 50 μg L⁻¹ for all analytes, with coefficients of correlation greater than 0.974. The developed method was successfully applied to the analysis of trace COCs in textiles, the recoveries of the analytes indicated that the developed method was considerably useful for the determination of COCs in ecological textile samples.     

Yangian symmetry in molecule {V6} and four-spin Heisenberg model

The symmetry operator Q = Y² is introduced to re-describe the Heisenberg spin triangles in the {V6} molecule, where Y stands for the Yangian operator which can be viewed as special form of Dzyaloshinsky–Moriya (DM) interaction for spin 1/2 systems. Suppose a parallelogram Heisenberg model that is comprised of four -spins commutes with Q, which mean that it possesses Yangian symmetry, we show that the ground state of the Hamiltonian H₄ for the model allows to take the total spin S = 1 by choosing some suitable exchange constants in H₄. In analogy to the molecule {V6} where the two triangles interact through Yangian operator we then give the magnetization for the theoretical molecule “{V8}” model which is comprised of two parallelograms. Following the example of molecule {V15}, we give another theoretical molecule model regarding the four -spins system with total spin S = 1 and predict the local moments to be , respectively.     

Two New Antibacterial Anthraquinones from Cultures of an Endophytic Fungus Phomopsis sp.

Chemistry of Natural Compounds - Two new anthraquinones, 3-hydroxy-6-hydroxymethyl-2,5-dimethylanthraquinone (1) and 6-hydroxymethyl-3-methoxy-2,5-dimethylanthraquinone (2), were isolated from the...     

Implications on the origin of cosmic rays in light of 10 TV spectral softenings

Precise measurements of the energy spectra of cosmic rays(CRs)show various kinds of features deviating from single power-laws,which give very interesting and important implications on their origin and propagation.Previous measurements from a few balloon and space experiments indicate the existence of spectral softenings around 10 TV for protons(and probably also for Helium nuclei).Very recently,the DArk Matter Particle Explorer(DAMPE)measurement about the proton spectrum clearly reveals such a softening with a high significance.Here we study the implications of these new measurements,as well as the groundbased indirect measurements,on the origin of CRs.We find that a single component of CRs fails to fit the spectral softening and the air shower experiment data simultaneously.In the framework of multiple components,we discuss two possible scenarios,the multiple source population scenario and the background plus nearby source scenario.Both scenarios give reasonable fits to the wide-band data from TeV to 100 PeV energies.Considering the anisotropy observations,the nearby source model is favored.     

Study of time resolution by digital methods with a DRS4 module

A new Digital Pulse Processing(DPP) module has been developed, based on a domino ring sampler version 4 chip(DRS4), with good time resolution for La Br3 detectors, and different digital timing analysis methods for processing the raw detector signals are reported. The module, composed of an eight channel DRS4 chip, was used as the readout electronics and acquisition system to process the output signals from XP20D0 photomultiplier tubes(PMTs). Two PMTs were coupled with La Br3 scintillators and placed on opposite sides of a radioactive positron22 Na source for 511 ke V γ-ray tests. By analyzing the raw data acquired by the module, the best coincidence timing resolution is about 194.7 ps(FWHM), obtained by the digital constant fraction discrimination(d CFD) method,which is better than other digital methods and analysis methods based on conventional analog systems which have been tested. The results indicate that it is a promising approach to better localize the positron annihilation in positron emission tomography(PET) with time of flight(TOF), as well as for scintillation timing measurement,such as in TOF-?E and TOF-E systems for particle identification, with picosecond accuracy timing measurement.Furthermore, this module is more simple and convenient than other systems.