Density Functional Theory Study of Hypoxanthine Tautomerism in Both the Isolated State and a Modeled-Ideal Aqueous Solution at Several Heterocyclic Protonation Levels

In order to advance the knowledge of prototropic tautomerism from the physicochemical point of view, the purine derivative hypoxanthine has been selected and studied. The overall purpose has been to explore thermodynamic aspects of the heterocycle tautomerism under the influence of both its protonation level and the surrounding dielectric constant. A Density Functional Theory study (at the B3LYP/6-31++G** level) was performed, in which the energetic and thermodynamic stabilities, the electric dipole moment values, the tautomeric equilibrium constants and the tautomeric populations were obtained for several hypoxanthine tautomers under systematically modified heterocyclic protonation levels, considering both isolated and ideal aqueous solution states. Among the interesting results obtained are changes in the tautomeric populations for several heterocyclic protonation states and with the increase of the dielectric constant. Several of the predictions made for an aqueous solution show good agreement with recently reported experimental conclusions. Also, the ionizable groups that contribute to the different hypoxanthine ionization steps in the main tautomers have been established. These and other related results are presented and discussed. Finally, the confidence developed in the predicted tautomeric populations in a modeled-ideal aqueous solution allows us to propose that the methodology applied here can be used for the study of prototropic tautomerism in heterocycles belonging to this class, particularly when the experimental work is challenging in both performance and physicochemical data analysis.     

非晶碳氮纳米尖端的微结构和发光机理

利用等离子体增强热丝化学气相沉积系统,用CH₄、H₂和N₂为反应气体,在Si衬底上制备了碳氮纳米尖端。用扫描电子显微镜和显微Raman光谱仪对其进行了表征。在室温下测试了它的发光性能,发光谱由中心约为406 nm和506 nm的两条发光带组成。根据Raman散射谱,对其微结构进行了分析。结合非晶碳氮薄膜的结构和发光机理,分析了它的发光性能。     

TOMOGRAPHY FORMULA FOR BIOCHEMICAL IMAGING OF THIN TISSUE WITH DIFFUSE-PHOTON DENSITY WAVES

Using the transport theory to describe the near infrared light propagating in tissue with finite parallel-plane geometry, and taking the zero-boundary condition, we obtain the analytical expression of average photon density and Green's function incorporating the boundary effects in the homogeneous tissure. Making use of perturbation theory we also obtain the analytical expression of scattered wave induced by the heterogeneity, and present the 2-dimensional spatial transform of scattered wave with respect to transverse coordinate. If the information of heterogeneity on depth and thickness is available, diffraction tomography formula is presented to save the time of image reconstruction; if the information is unknown, we suggest to obtain the inhomogeneous function from the one-dimensional integral equation of 2-dimensional spatial transform of scattered wave applying the direct matrix method or iterative method for image reconstruction. This approach avoids directly solving three-dimensional integral equation of scattered wave. In our proposed approach the strong points of the direct matrix method, iterative method, and diffraction tomography are fully combined.     

Study of the gas-phase parameters affecting the silicon-oxide film deposition induced by an ArF laser

A study of the gas-phase parameters involved in ArF laser induced chemical vapour deposition of silicon-oxide thin films is presented. A complete set of experiments has been performed showing the influence of the concentration of the precursor gases, N₂O and SiH₄, and their influence on total and partial pressures on film growth and properties. In this paper we demonstrate the ability of this LCVD method to deposit silicon oxide films of different compositions and densities by appropriate control of gas composition and total pressure. Moreover, a material specific calibration plot comprising data obtained using different preparation techniques is presented, allowing determination of the stoichiometry of SiO _x films by using FTIR spectroscopy independently of the deposition method. For the range of processing conditions examined, the experimental results suggest that chemical processes governing deposition take place mainly in the gas phase.     

First application of the real space linear muffin-tin orbital atomic sphere approximation method for calculating Fermi contact hyperfine fields

In this work we apply the recently developed first-principles real space linear muffin-tin orbital atomic sphere approximation (RS-LMTO-ASA) scheme to calculate the hyperfine field for 3d impurities (V, Cr, Mn andFe) in Cu. We obtain the Fermi contact term at the impurities andat four shells of host atoms around the impurities. We compare our results with theoretical values obtained using the KKR-Green-function method andwith NMR measurements. The overall agreement is excellent, confirming the reliability of the RS-LMTO-ASA approach as means of obtaining information on hyperfine fields.     

ICP—AES法测定铁矿中铝,钙,镁,锰,钴,铜,钠和钾

本文研究了ICP-AES法测定铁矿中铝,钙、镁、锰、钴、铜、钠和钾的方法。对仪器工作参数,共存元素的光谱干扰和基体效应干扰进行了探讨。采用向标准系列中加入铁基空白溶液建立工作曲线,试样经酸处理后即可直接测定。本方法获得了良好的回收率(95～103%)和变异系数(0.5～1.3%,n=11),同原子吸收法进行比对试验,结果一致。