有机分子二苯乙烯系列衍生物第一超极化率的理论研究

采用耦合-微扰Hartree-Fock方法(CPHF),计算了二苯乙烯系列衍生物的静态第一超极化率.研究发现,具有离域的共轭体系和电子推拉对结构的分子,有利于发生分子内电荷转移,因而具有大的第一超极化率.进一步研究体系中取代基的位置,给体与受体的数量和得失电子的能力,分子的共面性和对称性对分子第一超极化率的影响,结果表明,有机分子拥有更多数量与更强得失电子能力的给体和受体,最高占据分子轨道(HOMO)和最低未占据分子轨道(LUMO)空间分布的不对称,具有较高的原子共面性和较低的分子中心对称性,都能显著增加 关键词： 二苯乙烯 非线性光学 第一超极化率 空间效应     

Monte-Carlo simulation of a compact gamma-ray detector using wavelength-shifting fibers coupled to a YAP scintillation crystal

The production and transportation of fluorescent light produced in wavelength-shifting fibers (WSFs) coupled to YAP scintillation crystal is simulated using the GEANT4 codes. An advantage of the wavelength-shifting fiber readout technique over a direct readout with a position-sensitive photo-sensor is the reduced requirement for position sensitive photomultiplier tube photocathode area. With this gamma-ray detector, the gamma camera is small and flexible and has larger effective field of view and low cost. Simulation results show that a) a mean 12 of photons per 59.5 keV gamma ray interaction is produced in the WSF located nearest to the incident gamma ray, and a spatial resolution of 3.6 mm FWHM is obtained, b) a mean 27 of photons per 140 keV gamma ray interaction is produced and a spatial resolution of 3.1 mm FWHM is obtained. Results demonstrate the feasibility of this concept of a compact gamma-ray detector based on wavelength-shifting fibers readout. However, since the very low photoelectron levels, it is very important to use a photon counting device with good single photo-electron response to readout the WSFs.     

Comparison of two position sensitive gamma-ray detectors based on continuous YAP and pixellated NaI(TI) for nuclear medical imaging applications

Dedicated position sensitive gamma-ray detectors based on position sensitive photomultiplier tubes (PSPMTs) coupled to scintillation crystals, have been used for the construction of compact gamma-ray imaging systems, suitable for nuclear medical imaging applications such as small animal imaging and single organ imaging and scintimammography. In this work, the performance of two gamma-ray detectors：a continuous YAP scintillation crystal coupled to a Hamamastu R2486 PSPMT and a pixellated NaI(TI) scintillation array crystal coupled to the same PSPMT, is compared. The results show that the gamma-ray detector based on a pixellated NaI(TI) scintillation array crystal is a promising candidate for nuclear medical imaging applications, since their performance in terms of position linearity, spatial resolution and effective field of view (FOV) is superior than that of the gamma-ray detector based on a continuous YAP scintillation crystal. However, a better photodetector (Hamamatau H8500 Flat Panel PMT, for example) coupled to the continuous crystal is also likely a good selection for nuclear medicine imaging applications.     

原子电性距离矢量用于萜类化合物核磁共振碳谱的QSSR研究

本文利用原子电性距离矢量(Atomic Electro Negativity Distance Vector,AEDV)和原子杂化状态指数(Atomic Hybridization State Index,AHSI),对萜类化合物中碳原子进行结构表征,并与其核磁共振碳谱(13C NMR)建立了优良的定量构谱相关(QSSR)模型.采用内部及外部双重验证的办法对所得模型稳定性能进行了深入分析和检验。其结果表明,AEDV,AHSI与13C NMR谱化学位移显著相关.     

Theoretical studies on a series of nitroaliphatic energetic compounds

Density functional theory calculations at the B3LYP/6-311G＊＊ level are performed to study the geometric and elec- tronic structures of a series of nitroaliphatic compounds. The heats of formation （HOF） are predicted through the designed isodesmic reactions. Thermal stabilities are evaluated via the homolytic bond dissociation energies （BDEs）. Further, the correlation is developed between impact sensitivity h50% and the ratio （BDE/E） of the weakest BDE to the total energy E containing zero point energy correction. In addition, the relative stability of the title compounds is evaluated based on the analysis of calculated Mulliken population and the energy gaps between the frontier orbitals. The calculated BDEs, HOFs, and energy gaps consistently indicate that compound 1,1,1,6,6,6-hexanitro-3-hexyne is the most unstable and the compound 3,3,4,4,-tetranitro-hexane is the most stable. These results provide basic information for the molecular design of novel high energetic density materials.     

分光光度法测铝电解质中的钒

研究了铝电解质中钒的测定方法,采用高温熔融样品.在4.5～6.5 mol/L HCl介质中,使V(Ⅴ)与邻苯二酚紫和乳化剂OP显色生成三元蓝色配合物,其组成为:n(钒)∶n(邻苯二酚紫)∶n(OP)=1∶2∶1,配合物最大吸收波长为580 nm,V在0～10.0 μg/10 mL范围内符合比尔定律.用分光光度法测定,回收率在96.0%～104.0%之间,相对标准偏差为6.52%～9.62%.     

一种新型脱氧核糖核酸序列表征子及其应用于E.coli启动子对RNA转录启动强度的QSAM研究

从天然碱基的36种性质参数出发,通过主成分分析(PCA)技术处理得到了1个显著的主成分得分,并将该得分作为单个碱基的信息描述子———VBPV。进而使用VBPV对38个大肠杆菌(E.coli)启动子序列一级结构进行表征,并结合多元统计方法将表征参数与转录启动强度(PS)成功地建立了定量序列活性模型(QSAM),该模型拟合复相关系数Rcum与交叉检验复相关系数Qcum分别为0.97和0.95。