Absorption of Iodine on the Surface of Silica Modified by Polyvinylpyrrolidone and Albumin

The influence of modification of a fumed silica by polyvinylpyrrolidone (PVP) and bovine serum albumin (BSA) on its ability to adsorb iodine has been investigated by UV spectroscopy. It has been established that the adsorption of iodine molecules on the silica surface is increased several times after its modification by high-molecular compounds. The role of structural factors in complexing of iodine with macromolecules has been estimated. Using PVP and BSA as an example, it is shown that the structure of a modifying layer on the silica surface depends on the nature and structure of the polymer.     

AT1受体拮抗剂V8、V12和BZI8结构的量子化学研究

基于Mavromoustakos等人的分子动力学和蒙特卡罗方法结果,本文利用量子化学计算的方法研究了SARTANS(沙坦)类的3种AT1受体拮抗剂(V8、V12和BZI8).在B3LYP/6-31G(d)方法下计算得到了3种药物分子的平衡几何结构,并且采用B3LYP-GIAO/6-311G(d,p)方法计算了这些药物分子中的质子化学位移.通过研究结果可以看出,本文采用量子化学方法计算得到的3种分子的结构与Mavromoustakos等人通过分子动力学和蒙特卡罗方法得到的结果比较接近,计算结果与核磁共振实验的ROE数据和1H谱相比吻合得较好,说明所获得的结构较为合理.另外通过对所获得分子结构进行叠合分析发现,同属SARTANS类的3种分子在联苯咪唑环区域具有很大的相似性.     

Liposome encapsulation of fluorescent nanoparticles: Quantum dots and silica nanoparticles

Quantum dots (QDs) and silica nanoparticles (SNs) are relatively new classes of fluorescent probes that overcome the limitations encountered by organic fluorophores in bioassay and biological imaging applications. We encapsulated QDs and SNs in liposomes and separated nanoparticle-loaded liposomes from unencapsulated nanoparticles by size exclusion chromatography. Fluorescence correlation spectroscopy was used to measure the average number of nanoparticles inside each liposome. Results indicated that nanoparticle-loaded liposomes were formed and separated from unencapsulated nanoparticles by using a Sepharose gel. As expected, fluorescence self-quenching of nanoparticles inside liposomes was not observed. Each liposome encapsulated an average of three QDs. These studies demonstrated that nanoparticles could be successfully encapsulated into liposomes and provided a methodology to quantify the number of nanoparticles inside each liposome by fluorescence correlation spectroscopy.     

A Raman Spectroscopic Investigation of Sulphadiazine and of Its Dirhodium Tetracarboxylate Adducts

A tentative assignment of the vibrational modes of sulphadiazine is made, based on the infrared and Raman data. In addition, dirhodium tetracarboxylates and their adducts with sulphadiazine are investigated by Raman spectroscopy, with emphasis in the identify the metal-metal and metalligand stretching modes.     

Chemical Surface Coating: Synthesis and Characterization of a Silicon Oxynitride Coated Silica Sel

Mesoporous silica gel has been coated with a thin silicon oxynitridefilm via chemical surface coating. In the first part of the synthesis, achemically bound preceramic polysilazane coating is formed layer by layer onthe pore walls at low temperature, using SiCl₄ andNH₃ as reagents. In the second part of the synthesis, thepolysilazane coated silica gel is pyrolysed, yielding a chemically bound,thin oxynitride coating.During the synthesis, the evolution of the chemical and morphologicalcomposition has been investigated with several elemental and spectroscopicanalysis techniques as well as with nitrogen porosimetry.     

Chemical ordering in As-Se glasses: X-ray absorption edge and XPES studies

X-ray absorption edge and X-ray photoelectron spectroscopic studies of As-Se glasses seem to support a chemical ordering model. Communication No. 94 from Solid State and Structural Chemistry Unit.     

CdSeS量子点的光吸收谱亚结构和光致发光激发谱分析

用光致发光激发(PLE)谱分析吸收谱的亚结构。实验样品是共熔法制备的CdSeS量子点玻璃,量子点的生长时间分别为2h和4h,高分辨透射电子显微镜(HRTEM)分析得到样品中量子点的平均直径分别为3．6nm和3．8nm。在室温下对样品进行了光吸收谱和光致发光激发谱研究。光吸收谱显示了量子尺寸效应,光致发光激发谱中低能端有两个明显的峰。考虑价带简并以及电子与空穴之间的相互作用,通过理论分析和数值计算,得到1S3/2-1Se和2S3/2-1Se的跃迁能量及其随量子点半径的变化,由此确认光致发光激发谱中的两个峰分别为1S3/2-1Se和2S3/2-1Se跃迁。     

Dynamic Rebound Behavior of Silica/Natural Rubber Composites: Fly Ash Particles and Precipitated Silica

This article investigated the elastic response of natural rubber (NR) compounds filled with silica from fly ash particles (FASi) and commercial precipitated silica (PSi), through a dynamic rebound test. The effects of silica content and initial drop‐height on the height and number of rebounds, dynamic stiffness, and the energy loss were of interest. The results suggested that the unfilled NR vulcanizates exhibited a greater elastic response than the FASi and PSi‐filled vulcanized composites. For given silica contents, the NR compounds with FASi had better elastic response than those with PSi, where the elastic response decreased with an increase in silica content. The greater the silica contents, the higher the dynamic stiffness of the composites. The initial drop‐height had no effects on the elastic response change for the unfilled NR compound, but resulted in an increase in the energy loss for the silica‐filled NR composites. The differences in the elastic responses for the NR compounds filled with silica from FASi and PSi were associated with the differences in crosslink density and the filler–filler interaction influenced by content of bis(3‐triethoxysilylpropyl) tetrasulfane (designated as Si69) used.     

Investigation of Novel Quantum Dots/Proteins/Cellulose Bioconjugate Using NSOM and Fluorescence

We investigated the engineered bioconjugate of cadmium selenide core/zinc sulfide shell, (CdSe)ZnS, quantum dots (QDs) with genetically modified proteins using fluorescence spectroscopy, near-field scanning optical microscopy (NSOM) and spectroscopy (NSOS). The protein polymer was allowed to self-assemble to the bacterial microcrystalline cellulose surface through the cellulosic binding domain. Results from the sample containing the QDs/protein/cellulose assemblies suggest that QDs were arrayed along the cellulose surface. The spectroscopic change of spectroscopic properties of the QDs upon bioconjugation, indicating the interaction among the immobilized QDs and between the constructed protein and QDs.     

Quantum Chemical Calculation of the Spectral Luminescent and Physicochemical Properties of Anisidines

The influence of the position of a methoxy group in the phenyl radical of aniline on the spectral, geometric, and photophysical characteristics, and also on the proton-donating and proton-accepting properties of the free molecules of o-, m-, and p-anisidines is investigated by the methods of electron spectroscopy and quantum chemistry. The energy levels of the singlet and triplet states of anisidines are calculated. For all the anisidines the band in the intermediate spectral region is shown to be formed by two electron transitions of the ^*- and ^* type of different intensity.     

Spectroscopic characterization of Ni films on sub-10-nm silica layers: Thermal metamorphosis and chemical bonding

The thermal evolution in the chemical and physical characteristics of the Ni film of thickness 1-50 nm deposited on silica of thickness less than 10 nm was studied. The chemical composition of silica affected the thermal behavior of the Ni overlayer substantially. Nickel deposited on native oxide may diffuse downward into native oxide during annealing and was oxidized. It mainly produced Ni₃O₂ and silicides below 150 °C. Increasing the temperature to 300 °C caused further oxidation of Ni to yield NiO. The sub-10-nm silicon dioxide layer, on the other hand, can inhibit the diffusion of Ni atoms downward when the Ni-deposited sample was annealed. Instead, these atoms aggregated into small particles on the surface at elevated temperatures, causing the substrate to be exposed. The size of the particles produced can be controlled, as it increased almost linearly with the thickness of the Ni film deposited in the low thickness regime. The thinner Ni films yielded smaller, round nanoparticles with better dispersity. The particles formed were strongly adhered to the silicon dioxide surface. The bulk of the particles formed was mainly metallic. Exposing to the air of the Ni particles formed on silicon dioxide mainly produces Ni₂O₃ on the particles.     

Synthesis and Vibrational Spectroscopic Investigation of Methyl L-Prolinate Hydrochloride: A Computational Insight

In our present work, methyl L-prolinate hydrochloride has been synthesized from L-proline amino acid and characterized by Fourier transform infrared and Fourier transform Raman spectra via experimental and computational methods. Ab initio Hartree-Fock and density functional theory (B3LYP) calculations have been made for the structure, and atomic charge distributions were also predicted for the title compound by using the 6-311++G(d,p) basis set. Predicted vibrational frequencies have been assigned and compared with experimental Fourier transform infrared and Fourier transform Raman spectra. The thermodynamic properties such as heat capacity, enthalpy, entropy, and Gibbs energy have been calculated at different temperatures. The calculated highest occupied molecular orbital and lowest unoccupied molecular orbital energy show the charge transfer behavior within the molecule.     

Quantum Phase Dynamics of Interaction between Photon Field and Magnetic System: Effects of Magnetic Quantum Tunnelling

We investigate the dynamics of probability distributions of an initially one-mode coherent field interacting with a four-state molecular system, which is a single magnet with a tunneling across an anisotropic barrier, using a numerically exact approach. The population for each state, the phase properties of and , and ), the entropy are calculated for a model system. The model predicts that the molecule and field become asymptotically disentangled at half of the revival time, and that optical Schrödinger-cat and magnetic Schrödinger-cat states are generated.This paper was originally presented at the 5th International Conference on NEAR FIELD OPTICS and RELATED TECHNOLOGIES (NFO-5), which was held on December 6–10, 1998 at Coganoi Bay Hotel, Shirahama, Japan, in cooperation with the Japan Society of Applied Physics and Mombusho Grant-in Aid for Scientific Research on Priority Areas “Near-field Nano-optics” Project, sponsored by Japan Society for the Promotion of Science.     

A New Book of Numbers: On the Precise Definition of Quantum Variables and the Relationships between Mathematics and Physics in Quantum Theory

Following Asher Peres’s observation that, as in classical physics, in quantum theory, too, a given physical object considered “has a precise position and a precise momentum,” this article examines the question of the definition of quantum variables, and then the new type (as against classical physics) of relationships between mathematics and physics in quantum theory. The article argues that the possibility of the precise definition and determination of quantum variables depends on the particular nature of these relationships.     

Measurement of Fluorescence Quantum Yield of Ultraviolet-Absorbing Substance Extracted from Red Alga: Porphyra yezoensis and its Photothermal Spectroscopy

Optical properties of an ultraviolet-absorbing substance (UVAS) extracted from the marine red alga, Porphyra yezoensis, have been investigated. The substance is excited by UV light, and the emitted fluorescence is detected using an intelligent fluorescence detector. The fluorescence of UVAS is weaker by four orders of magnitude than the fluorescence intensity emitted by anthracene in the same optical system. The absorbed energy is apparently not transferred to the photosynthesis process and is believed to be consumed as heat. Using photothermal spectroscopy, a signal is observed indicating that the absorbed photon energy has transferred to the heat. The waveform of the photothermal signal of UVAS is similar to that of quinoxaline, whose fluorescence quantum yield is known to be zero. It is determined that the fluorescence quantum yield and the energy of the triplet state of UVAS are 1.7 ± 0.7 ± 10⁻⁴ and 21000 ± 1000 cm ⁻¹, respectively. The conclusion is that the excited molecules of UVAS decay by passing through the triplet state and dissipate all absorbed energy as heat.     

盐酸氯丙嗪1H NMR、 13C NMR谱的归属及结构表征

通过运用¹H-¹H COSY(¹H-¹H COrrelation SpectroscopY)、TOCSY(TOtal Correlation SpectroscopY)、HSQC(Heteronuclear Single Quantum Correlation)、HMBC (Heteronuclear Multiple Bond Correlation)、NOESY(Nuclear Overhauser Enhancement SpectroscopY)等多种二维核磁技术,对盐酸氯丙嗪（Chlorpromazine hydrochloride CPZ· HCl）在CDCl₃、CD₃COCD₃和D₂O三种溶剂中的¹H、¹³C NMR谱进行了准确归属（重点集中于谱峰重叠程度较高的芳香族区域）．实验表明：杂环上N与苯环存在部分共轭;在CDCl₃、CD₃COCD₃中,侧链卷曲至芳环上方处于屏蔽区,且侧链上N为较稳定的四面体构型;比较了CPZ· HCl在不同溶剂与浓度下的¹H NMR谱的变化,对文献中其核磁共振谱（特别是芳香区的谱峰）归属的争议作了解释．量子化学计算结果与实验结果相吻合．     

Exploring the potential of applying infrared vibrational (micro)spectroscopy in ergot alkaloids determination: Techniques,current status,and challenges

Ergot alkaloids (EA) are toxins produced mainly by Claviceps fungi and are considered as one of the most important groups of mycotoxins. Rapid and reliable detection techniques are urgently required by producers, importers and market regulators. As a promising alternative to conventional wet chemistry, infrared (IR)-based techniques are non-destructive, rapid and cost-effective. However, very limited studies on the qualitative or quantitative analysis of ergot or EA in food or feed based on IR vibrational spectroscopy have been reported so far. Being a secondary technique, the accuracy of IR method heavily depends on the robustness of chemometrics models. This paper aims to offer a brief overview of the EA issue in food and feed, conventional detection methods, theoretical principles of IR-based techniques and commonly used chemometrics for spectral data processing. In addition, the current application status of IR spectroscopy in ergot research is also considered.     

On the Thermal Decomposition of Dipyridamole: Thermogravimetric,Differential Scanning Calorimetric and Spectroscopic Studies

Thermal decomposition of dipyridamole was followed by analysis of the residue by spectroscopic methods. The loss of mass observed in thermogravimetric (TG) experiments in N₂ atmosphere occurs in essentially three steps. The first step, corresponding to 35% of mass loss, was monitored in an isothermal process, and the solid residue was analyzed by proton and carbon NMR, optical absorption, and fluorescence emission. Heating at 305°C leads to new products with optical absorption bands shifted to lower wavelengths relative to dipyridamole. The broad emission band is also shifted to lower wavelengths. NMR analysis demonstrates that the piperidine groups are probably one of the sites of modification because the corresponding resonance peaks are not present in proton or carbon spectra. Preliminary high‐pressure chromatography shows that two main compounds appear at significantly higher polarity as compared with dipyridamole. Isothermal decomposition leaves the pyrimido‐pyrimidine central ring essentially unchanged, and the products involve changes at the peripheral substituent positions. Our results further contribute to elucidate the chemistry of this class of compounds.     

应用多尺度纠缠重整化算法研究量子自旋系统的量子相变和基态纠缠

应用多尺度纠缠重整化算法模拟自旋为1/2的一维量子XYX模型,通过计算局域序参量和度量纠缠的单缠节(one-tangle)、并发纠缠(concurrence)和纠缠比率R,确定系统的基态相图和纠缠相图.发现系统的纠缠相图比基态相图包含更多的物理信息.另外,从局域序参量和能隙与外磁场的标度关系,萃取出与磁化率和关联长度有关的临界指数β和v.