Gemini型两亲分子超分子组装研究进展

综述了国内外对Gemini型两亲分子在超分子组装方面的研究进展。总结了Gemini分子的体相组装、界面组装以及近几年应用领域的研究进展;着重介绍了基因传递、纳米材料模板、降解剂、药物缓释以及胶凝剂的制备等方面的应用进展;对相关研究领域的主要研究成果做了一些探讨和分析;为更加深入探索和研究Gemini型两亲分子的超分子组装提供参考信息。     

分子逻辑器件研究进展

分子器件具有尺寸小、设计合成可控、存储量大、反应速度快、人工智能等诸多优点,是当今化学、物理和材料等领域研究最为重要的一个交叉领域.综述了近些年来分子逻辑器件领域的研究进展.介绍了各种类型的分子逻辑门、半(加)减法器、分子逻辑线路以及DNA分子和固态分子计算.最后提出了分子器件存在的问题并展望了其应用前景.     

分子印迹技术研究进展

分子印迹是制备具有分子特异识别功能聚合物的一种技术。本文从分子印迹聚合物的识别机理、分子印迹聚合制备条件和制备技术三个方面综述了分子印迹的研究进展,最后展望了分子印迹发展前景。引用文献66篇。     

超分子化学和分子器件—配位化学的一个前沿领域

重点介绍配位化学在超分子化学和分子器件－一门新学科领域中的研究进展。     

分子印迹聚合物微球的制备及应用研究进展

球形分子印迹聚合物具有制备简单、使用方便；分子识别效率高且便于功能设计等优点，近年来成为分子印迹技术领域研究的热点之一。对球形分子印迹聚合物微球的制备及其应用研究进展作了较为详细的介绍。     

轮烷研究－从超分子组装到分子器件

轮烷是一类由两端带有大的基团的线性分子和有机环化合物组成的互相锁连的分子化合物。主要综述了近年来这类超分子化合物的合成方法进展、在合成中的应用及其作为分子器件方面的研究进展。     

芳杂环类多重氢键分子钳人工受体研究新进展

氢键是分子识别的重要推动力之一.综述了芳杂环类多重氢键分子钳人工受体研究进展.     

基于环糊精的分子印迹技术

基于环糊精的分子印迹技术综合了超分子化学、高分子化学、分析化学等多学科优势,对人为可控的大型超分子主体化合物的合成有着指导意义,对具有多位点识别人工酶的实现也有巨大的推动作用。本文综述了近年来基于环糊精的分子印迹技术的研究进展：首先介绍了不同种类的基于环糊精的分子印迹产物的合成,包括合成思路、步骤、方法以及识别机理探讨;然后着重叙述了该体系的应用研究进展,包括其在分子识别、色谱分离、电化学传感器以及生物学控制等领域的应用;最后指出目前研究工作存在的不足,并对其发展前景进行了展望。     

识别中性分子客体荧光传感和开关的研究进展

分子识别是超分子化学的核心概念 ,而荧光开关PET( photo inducedelectrontransfer)体系又是分子识别中的重要组成部分 ,是超分子化学和光物理学科相结合的成就 .本文总结了近年来对中性客体分子的荧光传感和开关的研究进展 .     

分子陀螺的设计、合成与组装

近来,科学家设计和合成了系列分子水平的陀螺。类似于儿童的玩具陀螺仪,这种分子陀螺由一个转子、一个定子框架和连接定子和转子的轴组成。定子框架通过自身的刚性结构为中心转子的转动提供足够的内在自由度,得以对内部的转子实施保护。并使得分子陀螺成为一个理想的分子转子。当转子上有偶极距时,则可能在外来电、磁、光的刺激下进行定向转动,成为分子马达。化学家们通过X射线晶体衍射技术、动态核磁技术、理论计算化学、热力学分析等方法表征了分子陀螺的各种特征,并积极探索其潜在的应用价值。本文着重介绍分子陀螺,以及超分子陀螺仪的发展历史以及研究进展。     

Study of structural parameters on the adsorption selectivity of a molecularly imprinted polymer

This work was focused on the influence of match degree of structure parameters i.e. molecular size, volume and polarity (denoted as R_d, V_d and P_d) between imprinted cavities in Qu-MIP and Xn on the adsorption selectivity. The results presented that the influence of R_d on the adsorption selectivity was the largest and the most regular, while the influence of P_d was the smallest and the most irregular. Besides, the influence degree of V_d was decreased in general with the increase of R_d. However, as R_d was in the threshold of [0.99, 1.02], V_d would rise to the major influence factor. Furthermore, utilizing data obtained from experiment, the influence authority of R_d, V_d and P_d on the adsorption selectivity was calculated theoretically through multiple linear regression and principal component analysis of IBM SPSS Statistics 20, and results showed the authority order was R_d, V_d and P_d at any circumstance despite the value was different, which was in accordance with the result we directly inducted from the experiment.     

Effect of temperature on the molecular association in liquid D-methanol using neutron diffraction data

Hydrogen-bonded cluster analysis of liquid D-methanol data at room and elevated temperatures was carried out and nature of molecular association was extracted. The analysis, based on a choice of suitable centre structure corresponding to an effective pair potential, hardsphere plus a square-well ledge, determines if the H-bonded clusters are broken with the rise in temperature. It is shown that clusters present at room temperature are more or less preserved at elevated temperatures. At low Q (Q being the scattering vector), Ornstein–Zernike behaviour is produced extremely well. The analysis enables the extraction of atom–atom distribution functions, such as g _OO(r), g _OD(r) and g _DD(r), the variation of which with temperature confirm the same observation.     

Molecular Modifications and Control of Processes to Facilitate the Synergistic Degradation of Polybrominated Diphenyl Ethers in Soil by Plants and Microorganisms Based on Queuing Scoring Method

In this paper, a combination of modification of the source and regulation of the process was used to control the degradation of PBDEs by plants and microorganisms. First, the key proteins that can degrade PBDEs in plants and microorganisms were searched in the PDB (Protein Data Bank), and a molecular docking method was used to characterize the binding ability of PBDEs to two key proteins. Next, the synergistic binding ability of PBDEs to the two key proteins was evaluated based on the queuing integral method. Based on this, three groups of three-dimensional quantitative structure-activity relationship (3D-QSAR) models of plant-microbial synergistic degradation were constructed. A total of 30 PBDE derivatives were designed using BDE-3 as the template molecule. Among them, the effect on the synergistic degradation of six PBDE derivatives, including BDE-3-4, was significantly improved (increased by more than 20%) and the environment-friendly and functional evaluation parameters were improved. Subsequently, studies on the synergistic degradation of PBDEs and their derivatives by plants and microorganisms, based on the molecular docking method, found that the addition of lipophilic groups by modification is beneficial to enhance the efficiency of synergistic degradation of PBDEs by plants and microorganisms. Further, while docking PBDEs, the number of amino acids was increased and the binding bond length was decreased compared to the template molecules, i.e., PBDE derivatives could be naturally degraded more efficiently. Finally, molecular dynamics simulation by the Taguchi orthogonal experiment and a full factorial experimental design were used to simulate the effects of various regulatory schemes on the synergistic degradation of PBDEs by plants and microorganisms. It was found that optimal regulation occurred when the appropriate amount of carbon dioxide was supplied to the plant and microbial systems. This paper aims to provide theoretical support for enhancing the synergistic degradation of PBDEs by plants and microorganisms in e-waste dismantling sites and their surrounding polluted areas, as well as, realize the research and development of green alternatives to PBDE flame retardants.     

诺氟沙星-DNA复合物的分子动力学模拟

采用分子模建的方法构建了诺氟沙星-DNA复合物的初始结构, 通过2 ns的分子动力学(MD)模拟研究表明: 诺氟沙星能够和双螺旋d[ATATCGATAT]₂形成稳定的复合物, 药物分子可紧密结合在DNA的小沟区域, 并且能够与DNA的鸟嘌呤碱基形成两个稳定的氢键. 在分子水平上提供了诺氟沙星直接与双螺旋DNA相互作用的结构及复合物的动态变化情况.     

Molecular structures of some D-homo-6-oxa-8α analogs of steroidal estrogens

By X-ray crystallographic analysis and NMR spectroscopy it was demonstrated that the conformations of several D-homo-6-oxa-8α analogs of steroidal estrogens are similar in the crystal and in solution. The distances between the hydrogen atoms in these molecules, calculated by the ab initio and MM⁺ methods, correspond to the experimental data. __________ Translated from Khimiya Geterotsiklicheskikh Soedinenii, No. 2, pp. 202–207, February, 2008.     

Divergent Synthesis of Molecular Winch Prototypes

We report the synthesis of conceptually new prototypes of molecular winches with the ultimate aim to investigate the work performed by a single ruthenium-based molecular motor anchored on a surface by probing its ability to pull a load upon electrically-driven directional rotation. According to a technomimetic design, the motor was embedded in a winch structure, with a long flexible polyethylene glycol chain terminated by an azide hook to connect a variety of molecular loads. The structure of the motor was first derivatized by means of two sequential cross-coupling reactions involving a penta(4-halogenophenyl)cyclopentadienyl hydrotris(indazolyl)borate ruthenium(II) precursor and the resulting benzylamine derivative was next exploited as key intermediate in the divergent synthesis of a family of nanowinch prototypes. A one-pot method involving sequential peptide coupling and Cu-catalyzed azide-alkyne cycloaddition was developed to yield four loaded nanowinches, with load fragments encompassing triptycene, fullerene and porphyrin moieties.     

松香改性苯乙烯聚合物分子量及分子量分布的GPC测定

本文利用凝胶渗透色谱测定新型高分子材料（苯乙烯-歧化松香树脂乙烯酯）的分子量及分子量分布，实验数据重视性较好。标准偏差为0．074，变异系数为3．360％。     

Polyatomic molecular liquids under extreme compression: facts,models, and a few predictions

Early work by Siringo, Pucci and March (Phys. Rev. B, 37, 2491 (1988)) studied solid I₂ under high pressure at T = 0. Their conclusion was that insulating crystalline I₂ at low pressures eventually transformed into a molecular metal. This has subsequently been confirmed experimentally. Later studies by Weir et al. (Phys. Rev. Lett., 76, 1860 (1996)) on solid H₂ under pressure point in the same direction, though in the solid phase the metallic state has still not been achieved at low temperatures. However, in the liquid phase, an insulating metallic transition has been proposed, as in solid iodine, again on the basis of experimental high-pressure studies. Here, attention is shifted to some polyatomic molecules, such as the 10-electron series H₂O, NH₃ and CH₄. Particular attention is focused on the measured Hugoniots of the polyatomic molecular liquids.     

Halide anion capture and recognition by a tetrahedral tetraammonium receptor in water: a molecular dynamics investigation

We report molecular dynamics potential of mean force (PMF) simulations on the capture of halide anions X(-) (F(-), Cl(-), Br(-)) by a tetrahedral receptor L(4+) built from four quaternary ammonium sites connected by six (CH(2))(n) chains, leading to the formation of inclusion complexes X(-) subset L(4+). Simulations performed with a reaction field correction of the electrostatics and with PME-Ewald summation gave very similar energy profiles. In aqueous solution, an energy barrier of 12-17 kcal mol(-1) was found for the three anions, mainly due to their dehydration when they enter through the largest triangular face of L(4+). In the inclusion complexes, the anion is anchored near the center of the cavity due to the electrostatic field of the four positively charged ammonium sites, shielded from the surrounding water molecules. It was predicted that L(4+) is selective for Cl(-) over Br(-) which both form stable inclusion complexes, while the F(-) complex should dissociate. The comparison of PMFs in aqueous solution and in the gas phase and the energy component analysis demonstrates the importance of solvent on the nature of these complexes and on the complexation energy profiles. The Cl(-)/Br(-) selectivity obtained from the dissociation pathways in water was in good agreement with the results of free energy perturbation simulations based on the "alchemical route" of a thermodynamic cycle, and consistent with experimental observations.     

草酰胺(酸)桥联配合物研究进展

概述了近二十年来草酰胺(酸)桥联配合物研究进展.该类化合物无论在分子设计或是分子磁性材料研究中都具有非常重要的作用.