固体核磁共振谱学研究层状双氢氧化物（英文）

层状双氢氧化物(LDHs)作为一类非常重要的无机超分子材料,已经被广泛应用于催化、离子交换、生命科学等众多领域.固体核磁共振谱学是研究层状双氢氧化物局域结构和动态特征的一种强有力手段,提供了非常丰富的信息.特别是最近,借助固体核磁共振在探索层状双氢氧化物的结构方面取得了非常重要的进展(如:阳离子的有序性信息).该文主要介绍了最近40年来固体核磁共振研究层状双氢氧化物方面的重要进展.     

高聚物微观结构的固体NMR研究

核磁共振波谱是研究高聚物结构和动力学的有效手段,特别是固体高分辨NMR实验方法的不断发展及谱仪技术的进步,使这方面的研究不断深入. 文中简述了若干固体高分辨NMR技术在固态高聚物结构研究中的应用和重要进展. 部分实验工作在Varian UNITYplus 400MHz NMR谱仪的固体单元上完成.     

沸石^17O固体核磁共振研究进展

沸石作为一类最重要的固体氧化物材料,是17O固体核磁共振最早研究对象之一.近年来,随着核磁共振谱仪磁体场强的不断提高,以及新脉冲序列的发展,17O固体核磁共振被越来越多地应用于沸石的结构表征,在研究骨架氧结构以及测定Brnsted酸位的O-H键长等方面都提供了非常丰富的信息.本文将介绍17O固体核磁共振的特点,回顾20年来它在沸石研究方面的发展并着重介绍近期这一方面的研究突破.     

半晶聚乙烯局部和整体分子链运动的固体核磁共振研究

固体核磁共振技术是研究半晶聚合物的局部和整体分子链运动的一种非常独特的手段。该文对近年来半晶聚乙烯分子链运动的固体核磁共振研究工作进行了综述，展示了如何应用先进的固体核磁共振技术获得半晶聚乙烯局部和长程分子链运动的详细信息。这些分子层次上的信息对加深聚乙烯宏观机械性质的理解具有非常重要的意义。     

半晶聚乙烯局部和整体分子链运动的固体核磁共振研究（英文）

固体核磁共振技术是研究半晶聚合物的局部和整体分子链运动的一种非常独特的手段.该文对近年来半晶聚乙烯分子链运动的固体核磁共振研究工作进行了综述,展示了如何应用先进的固体核磁共振技术获得半晶聚乙烯局部和长程分子链运动的详细信息.这些分子层次上的信息对加深聚乙烯宏观机械性质的理解具有非常重要的意义.     

沸石17O固体核磁共振研究进展

沸石作为一类最重要的固体氧化物材料,是¹⁷O固体核磁共振最早研究对象之一. 近年来,随着核磁共振谱仪磁体场强的不断提高,以及新脉冲序列的发展,¹⁷O固体核磁共振被越来越多地应用于沸石的结构表征,在研究骨架氧结构以及测定Brønsted酸位的O-H键长等方面都提供了非常丰富的信息. 本文将介绍¹⁷O固体核磁共振的特点,回顾20年来它在沸石研究方面的发展并着重介绍近期这一方面的研究突破.      

固态高分子体系多尺度分子运动的核磁共振研究

固体核磁共振技术是研究固态高分子材料中结构和分子动力学的一种非常重要和有效的手段. 该技术的一个重要特点是可以通过合理的实验方法,实现对研究体系中从低频(Hz)到中频(kHz)乃至高频(MHz)范围内分子运动的观测. 因此,固体核磁共振技术非常适合研究高分子体系中各类不同尺度分子运动. 该文首先简要介绍核磁共振研究分子运动的基本原理和方法,以及固态高分子体系的结构和分子动力学特点,然后结合固态高分子体系中的一些例子对核磁共振在固态高分子多尺度分子运动方面的一些研究成果展开讨论.     

通过超宽139La固体核磁共振波谱研究层状La(OH)2NO3

层状稀土氢氧化物是一类新型的稀土功能材料，本文采用固体核磁共振（SSNMR）方法研究了同时具备离子交换能力和非线性光学特性的层状La（OH）₂NO₃化合物，探讨了通过四极核CPMG（QCPMG）脉冲序列和变频谱图采集获取超宽¹³⁹La SSNMR谱图的方法，并描述了适用于此类实验的滤波方程和谱图重建方法.重建谱图同时包含四极核中心跃迁和卫星跃迁信息，本文使用QUEST软件对超宽¹³⁹La NMR谱图进行了模拟，获取的四极耦合常数C_Q和非对称因子η_Q均与CASTEP密度泛函理论计算值高度吻合.SSNMR实验结果证实层状La（OH）₂NO₃化合物属于非中心对称结构（P2₁），解决了对其结构长期以来存在的争论.     

基于固体核磁共振技术的固体酸结构、酸性及活性分析

固体酸是工业烃转化和生物质精炼中应用最广泛的非均相催化剂之一，了解它们的局部结构和酸性等性质有利于合理设计高效绿色固体酸催化剂，从而提高目标反应的活性和稳定性.近年来，固体核磁共振波谱在定性和定量表征固体酸的局部结构和酸性方面已显示出巨大的应用潜力，甚至可作为一种标准方法.二维固体核磁共振波谱的应用可以进一步揭示固体酸表面位点的结构对称性和不同位点的空间构效关系，从而加深对“催化剂结构-酸性-活性关系”的理解.在这篇综述中，我们总结了用于固体酸表征的固体核磁共振波谱方法和常规实验操作流程，并着重阐述了在使用和不使用探针分子的情况下，固体核磁共振波谱应用于固体酸局部结构和酸性性质研究的进展.     

核磁共振、X射线小角散射以及计算机模拟相结合构建生物大分子复合物的结构模型

近年来,结构生物学研究越来越注重生物大分子复合物的解析,因为许多重要生物学过程都离不开复合物的参与．溶液核磁共振是目前重要的结构解析方法之一．X射线小角散射(SAXS)作为一种新的结构生物学实验手段,近年来发展迅速．SAXS 能提供生物大分子复合物的较低分辨率结构信息,而核磁共振能解析复合物中各个亚基的原子分辨率结构．此外,通过核磁共振还能得到亚基之间的界面、取向以及距离信息．因此近年来通过计算机模拟,整合核磁共振和 SAXS 不同分辨率的结构信息,可以用来搭建生物大分子复合物的结构模型．该综述重点介绍这方面的研究进展．     

Mg-Al layered double hydroxides (LDHs) and their derived mixed oxides grown by laser techniques

Layered double hydroxides (LDHs) have been widely studied due to their applications as multifunctional materials, catalysts, host materials, anionic exchangers, adsorbents for environmental contaminants and for the immobilization of biological materials. As thin films, LDHs are good candidates for novel applications as sensors, corrosion resistant coatings or components in electro optical devices. For these applications, lamellar orientation-controlled film has to be fabricated.In this work, the successful deposition of LDH and their derived mixed oxides thin films by laser techniques is reported. Pulsed laser deposition (PLD) and matrix assisted pulsed laser evaporation (MAPLE) were the methods used for thin films deposition. The ability of Mg-Al LDHs as a carrier for metallic particles (Ag) has been considered. Frozen targets containing 10% powder in water were used for MAPLE, while for PLD the targets consisted in dry-pressed pellets.The structure and the surface morphology of the deposited films were examined by X-ray Diffraction, Atomic Force Microscopy, Scanning Electron Microscopy and Secondary Ion Mass Spectrometry.     

Nuclear magnetic resonance for quantum computing: Techniques and recent achievements

Rapid developments in quantum information processing have been made, and remarkable achievements have been obtained in recent years, both in theory and experiments. Coherent control of nuclear spin dynamics is a powerful tool for the experimental implementation of quantum schemes in liquid and solid nuclear magnetic resonance(NMR) system,especially in liquid-state NMR. Compared with other quantum information processing systems, the NMR platform has the advantages such as the long coherence time, the precise manipulation, and well-developed quantum control techniques,which make it possible to accurately control a quantum system with up to 12-qubits. Extensive applications of liquid-state NMR spectroscopy in quantum information processing such as quantum communication, quantum computing, and quantum simulation have been thoroughly studied over half a century. This article introduces the general principles of NMR quantum information processing, and reviews the new-developed techniques. The review will also include the recent achievements of the experimental realization of quantum algorithms for machine learning, quantum simulations for high energy physics, and topological order in NMR. We also discuss the limitation and prospect of liquid-state NMR spectroscopy and the solid-state NMR systems as quantum computing in the article.     

Synthesis,characterization and electrochemical study of layered double hydroxides intercalated with 2-thiophenecarboxylate anions

The synthesis, characterization, and electrochemical study of the Zn(II)–Al(III) and Zn(II)–Cr(III) Layered Double Hydroxides (LDHs) containing 2-thiopenecarboxylate as the interlayer anions are described. The LDHs were prepared by the constant pH coprecipitation technique followed by hydrothermal treatment for 72 h. The materials were analyzed by PXRD, FT-IR, ¹³C CP-MAS, EDX, TEM, and CV. The presence of the organic heterocyclic anions was confirmed by FT-IR and the related solid-state ¹³C NMR data strongly suggested that these were dimerised during coprecipitation. Accordingly, the basal spacing found by the X-ray technique was ∼15.3 Å, a distance coincident with the formation of bilayers of the intercalated anions. The structural organization of all the new materials was greatly enhanced by hydrothermal treatment, as shown by PXRD. The improved organization of the bilayered structures had a strong influence in the electrochemical behaviour of clay-modified electrodes produced with these materials, such as the diminished resistance to the ionic flow through the LDHs films.     

Layered double hydroxides (LDHs)

This paper reviews the literature concerning layered double hydroxides(LDHs). The synthesis, characterization and potential uses of such materials are discussed. Experiments in our laboratory concerning the pillaring of LDHs with hexacyanoferrate and other anion complexes of iron are reported. The synthesis of other LDH complexes containing Ga³⁺ is also summarized. Characterization of the LDHs with X-ray diffraction, thermogravimetric analysis, Mössbauer spectroscopy and electron paramagnetic resonance has been done to study the chemical and physical properties of these materials.     

Adsorption properties of Mg–Al layered double hydroxides thin films grown by laser based techniques

Powdered layered double hydroxides (LDHs) have been widely studied due to their applications as catalysts, anionic exchangers or host materials for inorganic and/or organic molecules. Assembling nano-sized LDHs onto flat solid substrates forming thin films is an expanding area of research due to the prospects of novel applications as sensors, corrosion-resistant coatings, components in optical and magnetic devices.Continuous and adherent thin films were grown by laser techniques (pulsed laser deposition – PLD and matrix assisted pulsed laser evaporation – MAPLE) starting from targets of Mg–Al LDHs. The capacity of the grown thin films to retain a metal (Ni) from contaminated water has been also explored. The thin films were immersed in an Ni(NO₃)₂ aqueous solutions with Ni concentrations of 10^?3% (w/w) (1 g/L) and 10^?4% (w/w) (0.1 g/L), respectively. X-ray diffraction (XRD), atomic force microscopy (AFM), scanning electron microscopy (SEM) combined with energy dispersive X-ray analysis (EDX) were the techniques used to characterize the prepared materials.     

Influence of nature of precursors on the formation and structure of Cu-Ni-Cr mixed oxides from layered double hydroxides

Analogous layered double hydroxides (LDHs) with the Cu²⁺/Ni²⁺/Cr³⁺ molar ratio of 1/2/1 on the brucite-like layers and interlayer anions (viz sulfate, nitrate and carbonate, respectively) were synthesized by a coprecipitation method. For the first time, the effects of interlayer anions on the structural properties of as-synthesized LDHs and resulting calcined products at 773 K were investigated by means of powder X-ray diffraction (XRD), Fourier transform infrared spectroscopy (FT-IR), simultaneous thermogravimetric and differential thermal analysis (TG-DTA), X-ray photoelectron spectroscopy (XPS) and temperature programmed reduction (TPR). The results indicate that the nature of interlayer anions involved within the hydrotalcite (HT)-like structure has a larger influence on the thermal stability of LDHs precursors. Calcination of well-crystallized LDHs leads to the formation of mixed metal oxides including CuO, NiO and Cu²⁺-, Ni²⁺- and Cr³⁺-containing spinel phases, the composition distributions of which obtained from LDHs precursors depend on the nature of interlayer anions, thus resulting in the difference of the reducibility of reducible metal species in the calcined LDHs. Moreover, the surface basicity of the calcined material, which is related to the different behaviour of LDHs precursors during the thermal decomposition depending on the interlayer anions, increases progressively following the order of calcined LDHs from sulfate to nitrate and carbonate.     

Enhanced spectral resolution by high-dimensional NMR using the filter diagonalization method and "hidden" dimensions

High-dimensional (HD) NMR spectra have poorer digital resolution than low-dimensional (LD) spectra, for a fixed amount of experiment time. This has led to "reduced-dimensionality" strategies, in which several LD projections of the HD NMR spectrum are acquired, each with higher digital resolution; an approximate HD spectrum is then inferred by some means. We propose a strategy that moves in the opposite direction, by adding more time dimensions to increase the information content of the data set, even if only a very sparse time grid is used in each dimension. The full HD time-domain data can be analyzed by the filter diagonalization method (FDM), yielding very narrow resonances along all of the frequency axes, even those with sparse sampling. Integrating over the added dimensions of HD FDM NMR spectra reconstitutes LD spectra with enhanced resolution, often more quickly than direct acquisition of the LD spectrum with a larger number of grid points in each of the fewer dimensions. If the extra-dimensions do not appear in the final spectrum, and are used solely to boost information content, we propose the moniker hidden-dimension NMR. This work shows that HD peaks have unmistakable frequency signatures that can be detected as single HD objects by an appropriate algorithm, even though their patterns would be tricky for a human operator to visualize or recognize, and even if digital resolution in an HD FT spectrum is very coarse compared with natural line widths.     

七量子位Deutsch-Josza量子算法的核磁共振实验实现

近年来 ,量子计算机的研究有了很大的发展 ,在目前提出的各种量子计算的方案中 ,核磁共振技术对模拟和演示量子算法以及验证量子计算机的优越性做出了巨大的贡献 .Deutsch Jozsa算法是一种研究较为广泛的量子算法 ,它可以用核磁共振实验予以验证 ,并可根据Cirac等人提出的方案予以简化 .报道了在核磁共振量子计算机上实验实现七位Deutsch Jozsa算法的过程和结果. Recent years, remarkable progresses in experimental realization of quantum information have been made, especially based on nuclear magnetic resonance (NMR) theory. In all quantum algorithms, Deutsch-Jozsa algorithm has been widely studied. It can be realized on NMR quantum computer and also can be simplified by using the Cirac s scheme. In this paper, at first the principle of Deutsch-Jozsa quantum algorithm is analyzed, then we implement the seven-qubit Deutsch-Jozsa algorithm...     

平衡电负性与烷烃核磁共振碳谱位移

定义了烷烃分子中碳原子的平衡电负性(AEE),用平衡电负性和Nⁱ_H(em=0, α, β, γ)和N^j_C(j=α, β, γ)结构信息参数研究了烷烃的¹³C NMR化学位移模型.结果表明,烷烃¹³C NMR化学位移(CS)可用下式来定量描述：
CS=-1736.776+755.118AEE+5.2539N⁰_H+1.8837N^β_H-0.2066N^γH
用上式估算了99个碳原子的化学位移,标准差为0.9861ppm,平均绝对误差0.78ppm,预测值与实验值十分吻合.