Lanthanide SMMs Based on Belt Macrocycles: Recent Advances and General Trends

Enhancement of axial magnetic anisotropy is the central objective to push forward the performance of Single-Molecule Magnet (SMM) complexes. In the case of mononuclear lanthanide complexes, the chemical environment around the paramagnetic ion must be tuned to place strongly interacting ligands along either the axial positions or the equatorial plane, depending on the oblate or prolate preference of the selected lanthanide. One classical strategy to achieve a precise chemical environment for a metal centre is using highly structured, chelating ligands. A natural approach for axial-equatorial control is the employment of macrocycles acting in a belt conformation, providing the equatorial coordination environment, and leaving room for axial ligands. In this review, we present a survey of SMMs based on the macrocycle belt motif. Literature systems are divided in three families (crown ether, Schiff-base and metallacrown) and their general properties in terms of structural stability and SMM performance are briefly discussed.     

A gold-based nanobeacon probe for fluorescence sensing of organophosphorus pesticides

A nanomaterials-based novel molecular beacon has attracted growing attentions in fluorescent assays as many nanomaterials possess excellent quenching efficiency. In this work, a gold-based nanobeacon probe was established to detect organophosphorus pesticides for the first time. The constructed gold-based nanobeacon acted as a signal indicator and could display the decreasing of the intensity in the presence of targets, which competitively bound to single strand DNA. To achieve a high sensitive probe, some parameters including solution pH, temperature and reaction time were investigated and optimized. The gold-based nanobeacon probe assay was proved to be rapid and sensitive to achieve a detection limit of 0.035 μM for isocarbophos, 0.134 μM for profenofos, 0.384 μM for phorate and 2.35 μM for omethoate, respectively. The prepared nanobeacon effectively reduced the background and improved the detection sensitivity and selectivity. The probe is stable, easy to operate and does not need sophisticated instruments. These features makes the probe feasible for screening trace organophosphorus pesticides in real samples.     

NO分子宏观气体热力学性质的理论研究

采用量子统计系综理论,研究了基态NO分子宏观气体摩尔熵、摩尔内能、摩尔热容等热力学性质.首先应用课题组前期建立的变分代数法(variational algebraic method, VAM)计算获得了基态NO分子的完全振动能级,得到的VAM振动能级作为振动部分,结合欧拉-麦克劳林渐进展开公式的转动贡献,应用于经典的热力学与统计物理公式中,从而计算得到了1000-5000 K温度范围内NO宏观气体的摩尔内能、摩尔熵和摩尔热容.将不同方法计算得到的摩尔热容结果分别与实验值进行比较,结果表明基于VAM完全振动能级获得的结果优于其他方法获得的理论结果.振动部分采用谐振子模型对无限能级求和计算热力学性质的方法有一定的局限性,应当使用有限的完全振动能级进行统计求和.     

Computational Analysis Reveals a Critical Point Mutation in the N-Terminal Region of the Signaling Lymphocytic Activation Molecule Responsible for the Cross-Species Infection with Canine Distemper Virus

Infection of hosts by morbilliviruses is facilitated by the interaction between viral hemagglutinin (H-protein) and the signaling lymphocytic activation molecule (SLAM). Recently, the functional importance of the n-terminal region of human SLAM as a measles virus receptor was demonstrated. However, the functional roles of this region in the infection process by other morbilliviruses and host range determination remain unknown, partly because this region is highly flexible, which has hampered accurate structure determination of this region by X-ray crystallography. In this study, we analyzed the interaction between the H-protein from canine distemper virus (CDV-H) and SLAMs by a computational chemistry approach. Molecular dynamics simulations and fragment molecular orbital analysis demonstrated that the unique His28 in the N-terminal region of SLAM from Macaca is a key determinant that enables the formation of a stable interaction with CDV-H, providing a basis for CDV infection in Macaca. The computational chemistry approach presented should enable the determination of molecular interactions involving regions of proteins that are difficult to predict from crystal structures because of their high flexibility.     

A new molecular rectifier device and some research in its processing

Organic materials of D-π-A type MR-X (MR-1: p-dimethylaminophenylethenetrica-rbonitrile and MR-2: p-diphenylaminophenylethene tricarbonitrile) were designed and synthesized. The device with a sandwich structure shows good rectificative phenomena. The highest rectification ratio 10000 was achieved in device Cu/MR-1/Ag, and about 100 in other device M/MR-X/M (M: Cu, Ag). It has been found that rectificative phenomena exist only in the atmosphere-liquid interface region by means of liquid adsorption, and electric field could help form the oriented molecular film. __________ Translated from Journal of Fudan University (Natural Science), 2005, 44(4) (in Chinese)     

Character of the thermal motion of water molecules according to the data on quasielastic incoherent scattering of slow neutrons

The paper discusses the applicability of quasi-crystalline approximation to describing the thermal motion of water molecules in their normal and supercooled states. The problem is subjected to the critical analysis of experimental data on incoherent scattering of slow neutrons based on theories developed by Singwi-Sjolander [1] and Oskotsky [2] modified to duly take into account the limited applicability range of diffusion approximation. The applicability conditions of quasi-crystalline approximation are shown to be consistently satisfied only when water is in supercooled state and within a narrow temperature range above the melting temperature.     

幅相一致行波管高频电路CAD研究

 在行波管的设计和装配过程中，各部件的尺寸必须严格控制，高频电路参数的离散对行波管色散特性有极大的影响。使用螺旋导电面模型，模拟计算了高频结构各主要参数离散对色散特性和轴向互作用耦合阻抗的影响。分析计算了夹持杆宽度、翼片高度、螺旋线平均半径、螺距、夹持杆介电常数等离散时对色散特性和轴向互作用耦合阻抗的影响，为新型幅相一致行波管的设计和生产提供了很有价值的参考建议。     

电激励O2（1△g）发生器的理论模拟研究

 建立了基于分子反应动力学的氧等离子体化学反应模型，该模型包括了电子与氧分子，以及氧原子与氧分子的碰撞反应过程。利用反应动力学理论计算并讨论了电激励O₂(¹△)发生器的放电参数，发现电子能量应小于2.5eV。电子浓度对O₂(¹△)产率的影响不大，当放电压力与气体线流速一定时，存在最佳的电子平均能量。