Co2+: CaAl2S4吸收光谱的理论解释

MgAl2Sd，CaAl2S4，CO^2 MgAl2S4和Co^2 CaAl2S4晶体是典型的三重复合半导体材料，由化学输运反应的方法可以成功制备而得出，具有宽的能隙结构，因而在光电方面有着非常重要的应用而备受广泛的关注．采用Sugano-Tallabe强场近似理论，引入平均共价因子Ⅳ，利用经典晶场能量矩阵公式，在D2对称模型下计算出的结果较好符合了实验事实，从而纠正了S．K．Oh等人对Co^2 ：CaAl2S4吸收光谱的不合理解释。     

O(3 P)与C2H2反应机理的量子化学研究

用量子化学计算方法对O(^3P)与C2H2的反应进行了研究．在HF／6—311 G(d，p)，HF／6—311 G(3df，3pd)，MP2／6—311 G(d，p)和MP2／6—311 G(3df，3pd)计算水平上，优化了反应势能面上各驻点的几何结构．通过内禀反应坐标(IRC)计算和振动分析．对反应过渡态进行了确认，并确定了反应机理．     

水滑石与氢氧化镁纳米晶的液相法制备及其生成机制

研究了纳米晶镁铝水滑石Mg6Al2(OH)16CO3·4H2O与 Mg(OH)2 的液相法制备及其物相变化.X射线衍射(XRD)和透射电镜(TEM)分析表明,在制备温度分别为30 ℃的低温和190 ℃的高温,可获得纯度大于99%的氢氧化镁针状纳米晶,在45~150 ℃的中间温度范围,可获得纯度大于 99%的镁铝水滑石针状纳米晶.合成温度由35 ℃提高到45 ℃时,生成物相由氢氧化镁变成镁铝水滑石相;合成温度由 170 ℃提高到190 ℃时,生成物相由镁铝水滑石相变成氢氧化镁相.提出低温时生成物的变化与瞬间生成无定形态的Mg(OH)2 有关,无定形态的Mg(OH)2 沉淀为Al13(OH)7 32 中铝离子以及CO2-3 扩散进入Mg(OH)2提供了更为有利的条件.高温时生成物的变化,是由于温度的升高,使含结晶水的镁铝水滑石纳米晶中间层中的高极性水分子堆积所要求的一定的物理条件受到破坏所致.     

A Novel Degradation Pathway of Zn（dmid） （ phen）2 in Pyridine

The light-oxidation degradation processes of Zn(dmid)(phen)2(dmid = 4, 5-dimercapto-1,3-dithiole-2 one, phen = 1,10-phenanthroaline) in pyridine solvent has been monitored, h has been found under the light, dmid^2- of Zn(dmid)(phen)2 in pyridine solution could generate NCS^- and NCS^-replaces dmid^2- to form Zn(NCS)2 (phen)2 simultaneously. The crystal structure of Zn(NCS)2 (phen)2 has been determined. In the crystal of Zn(NCS)2 (phen)2. two NCS^- ligands are arranged in syn-configuration, and there is strong π-π interaction between the two adjacent parallel phen.     

Stereo- and regio-selectivity in the photosensitized dimerization of 1, 3-dimethylthymine in solution

The effects of reaction pathway and temperature on stereo- and regio-selectivity of photocycloaddition of 1, 3-dimethylthymine (DMT) which gives four cyclobutane type dimers in solution using acetone as the photosensitizer, are investigated by measuring the product distribution. It is demonstrated that the ground-state aggregation between DMT molecules mainly leads to (h-t)dimers, and the diffusion-controlled triplet dimerization is favorable to the formation of (h-h) dimers.     

A template of rat brain based on fMRI T*2 imaging

The development of functional magnetic resonance imaging (fMRI) technology has made it possible to carry out functional brain imaging experiments in small animals. Usually, group data is required to form the assessment of population, which can not only increase the sensitivity of the overall experiment, but also allow the generalization of the conclusion to the whole population. In order to average the signals of functional brain images from different subjects, it is necessary to put all the mapping images into the same standard space (template image). However, up to now, most animal brain templates remain unavailable and it must be done by ourselves. In this study, a template image based on the brains of eight male Wistar rats is obtained, and it is successfully used in our present Alzheimer disease (AD)-like rat model studies as template for spatially normalizing images to the same stereotaxical space. The fMRI results processed with statistical parametric mapping (SPM99) software are in agreement with the results from immunohistochemical experiment, which proves that this method is universally applicable to the pathologic models of other small animals and to human brain lesion studies.     

合成新显色剂2-[2′-(5-硝基-吡啶)-偶氮]-1,8-二羟基萘-3,6-二磺酸中间体的选择和改进

合成新吡啶偶氮变色酸试剂-2-[2-(5-硝基-吡啶)-偶氮]-1,8-二羟基萘-3,6二磺酸(简称5-NO 2-PACH)有机分析试剂,通常采用重氮盐和重氮酸盐中间体,实验结果表明:重氮酸盐效果优于重氮盐。本文对重氮酸盐的合成条件进行了改进,较大的提高了产率,为显色剂的合成奠定了良好的基础。     

新型中和缓蚀剂对常减压塔顶H2S—HCI—H2O腐蚀作用的影响

研究了新型中和缓蚀剂SF-121B和BZH-1在常减压蒸馏塔顶H2S-HCl-H2O腐蚀系统中的缓蚀效果，结果表明：随着H2S浓度增加，腐蚀速率增加；温度升高，溶液pH值下降，腐蚀增加。中和缓蚀剂SF-121B和BZH-1的缓蚀效果优于目前工业常用的7019。SF-121B与氨水复配在保持较好缓蚀效果的同时，可减少操作成本。     

2-羟基4-甲氧基-5-胂酸基-苯乙酮的合成

以丹皮酚（paeonol)为原料，经胂化直接合成了2－羟基－4－甲氧基－5－胂酸基－苯乙酮，总收率为17．2％。     

Norcardia Amarae菌吸附Hg~(2+)的研究

研究了Norcardiaamarae菌体对水相中重金属离子Hg2+的吸附特性,并测定了菌体的ξ电位 pH曲线及其等电点数据·结果表明,Norcardiaamarae菌体对Hg2+具有良好的吸附效果;该吸附是一个快速过程,在2min以内就达到吸附平衡;在较宽的pH值范围内(4 0～12 0),Norcardiaamarae菌体对Hg2+去除率均达96%以上,在pH>12 0时溶液开始产生Hg(OH)2,此时Hg2+去除率反映的不仅是生物吸附的效果,而且是沉淀与吸附共同作用的结果;吸附温度为23℃时,Hg2+去除率最高;用该菌吸附质量浓度为400mg/L的Hg2+溶液,Hg2+的去除率可达97%·...