噁唑-苯甲酰胺类FtsZ受体抑制剂的3D-QSAR研究

FtsZ蛋白和细菌的繁殖过程有关,是药物设计理想的靶点。本文采用Sybyl分子模拟软件,利用比较分子场方法(CoMFA)及比较分子相似性指数的方法(CoMSIA)对已报道的33个噁唑-苯甲酰胺类FtsZ受体抑制剂进行了分析,建立了三维定量构效关系(3D-Qsar)模型。CoMFA模型的交互验证系数q2为0.619,线性回归系数r2为0.988;CoMSIA模型的q2为0.633,r2为0.936。模型具有较好的预测能力,为今后噁唑-苯甲酰胺类化合物的设计和改造提供了理论依据。     

热分解法制备Fe_2O_3修饰的TiO_2纳米管阵列及其光电性能研究

为提高TiO_2纳米管阵列(TiO_2-NTs)的可见光活性,通过阳极氧化和热分解法制备了Fe_2O_3纳米粒子修饰的TiO_2纳米管阵列(Fe_2O_3/TiO_2-NTs)。通过扫描电子显微镜(SEM),透射电子显微镜(TEM)和紫外-可见光漫反射光谱(UV-vis DRS)等对产物进行了相关表征,同时测试了产物的光电性能及其光催化降解甲基橙的性能。结果显示,Fe_2O_3/TiO_2-NTs的光电流强度和光催化降解率分别是是TiO_2-NTs的19倍和8.7倍。     

（FeCp2）0．65FNi（C3S7）2]的合成及表征

合成了一种新型的导电配位型化合物（FeCp2）0．65FNi（C3S7）2].通过元素分析（EA），电感耦合等离子体原子发射光谱（ICP—AES），核磁共振（^1HNMR），紫外光谱（UV）对该化合物进行了表征。     

晶粒尺寸对Ba0.70Sr0.30TiO3陶瓷介电性能的影响规律及机理研究

通过制备晶粒尺寸处于0.1-10 μm之间的致密Ba0.70Sr0.30TiO3陶瓷,系统研究了晶粒尺寸对居里温度TC、铁电相介电常数εF、峰值介电常数εM的影响规律,并深入分析了其内在的影响机理.研究表明:晶粒尺寸减小时,TC刚开始基本不变,直到晶粒尺寸小到一定程度时才开始降低,此变化规律可由Buesseum的内应力模型解释;随晶粒尺寸的增加,εF先增加后减小,此变化规律可由Shaikh的串并联模型来解释,主要影响因素有内应力、畴、晶界;εM随晶粒尺寸的增加,在晶粒尺寸较小时先增加后减小,晶粒尺寸较大时略有增加,此变化规律可由弥散相变理论和串并联模型共同解释,在晶粒尺寸较小时主要影响因素为内应力、微畴和晶界,晶粒尺寸较大时主要影响因素为晶界.     

Theoretical Prediction on the Germylenoid HB=GeLiF and Its Insertion Reaction with R-H（R = F,OH,NH_2）

In the present work we investigated a novel triplet ground-state germylenoid HB=GeLiF as well as its insertion reactions with RH(R = F,OH and NH2) using the DFT B3LYP and QCISD methods for the first time.Geometry optimization calculations show that the triplet HB=GeLiF has three equilibrium structures,in which the four-membered ring structure is the most stable with the lowest energy.All mechanisms of the three insertion reactions of germylenoid HB=GeLiF with RH(R = F,OH,and NH2) are identical to each other.Based on the calculated results,it is concluded that under the same conditions the insertion reactions should occur easily in the order of H-F > H-OH > H-NH2.In THF solvent the insertion reactions get more difficult than in the gas phase.     

不对称加氢制备手性3′-氯-苯丙醇的反应液的气相色谱分析

用不对称催化还原法以3’-氯-苯丙醇（CPNL）为原料制备了手性3’-氯-1-苯丙酮（CPNL）,并用气相色谱法测定反应液中产品及剩留的原料的含量。选用2-甲基-苯丙醇为内标物,并用化学键合β-环糊精为固定相的手性毛细管色谱柱CP-Chirasil-Dex-CB对产品及原料进行分离。在所选条件下,不仅使CPNN与CPNL,还可使CPNL的右、左旋对映体相互有效分离。由于采有内标法,因进样不准而产生的误差得以克服,测得CPNN及（S）CPNL的检出限（3S/N）依次为13.14,18.75 mg·L^-1。上述两种化合物的加标回收率依次为99.5%～101.8%及96.5%～100.4%范围内;两者测定值的相对标准偏差（n=6）分别为0.39%,0.74%（左、右旋对映体相同）。     

糖基亚苄基NaBH_3 CN-HCl选择性开环过程中乙酰基迁移现象的研究

用NaBH3CN HCl/Et2 O对 3 O 乙酰基 4,6 O 亚苄基 β D 吡喃半乳糖乙硫苷 (2 )进行还原开环 ,发现有乙酰基迁移至 2 位的产物生成 ;进一步的实验表明 ,室温条件下 ,NaBH3CN与 2的作用导致乙酰基的迁移     

Multi-reference calculations of the photodissociation of HSCH3 molecule

This paper performs multi-reference second-order perturbation theory calculations on the ground state and a number of low-lying excited states of HSCH3 molecule, and calculates the vertical excitation energies and low-energy potential-energy curves, based on which the photodissociation channels of HSCH3 at 193,222,248 nm are clarified.     

A novel optical burst switching architecture for high speed networks

A novel optical burst switching （OBS） high speed network architecture has been proposed. To verify its feasibility and evaluate its performance, just-enough-time （JET） signaling has been considered as a high performance protocol. In the proposed architecture, to avoid burst losses, firstly, a short-prior- confirmation-packet （SPCP） is sent over the control channel that simulates the events that the actual packet will experience. Once SPCP detects a drop at any of the intermediate nodes, the actual packet is not sent but the process repeats. In order to increase network utilization, cost effectiveness and to overcome some limitations of conventional OBS, inherent codes （e.g., orthogonal optical codes （OOC））, which are codified only in intensity, has been used. Through simulations, it shows that a decrease in burst loss probability, cost effectiveness and a gain in processing time are obtained when optical label processing is used as compared with electronic processing.     

高速铣削过程铣削力建模及析因试验分析

相对于常规切削，高速铣削时切削力的变化更为复杂，研究高速铣削过程中切削力的变化有助于优化切削参数，对实际生产有着重要的指导意义。