Molecular Orbital Calculations on 2, 4, 6-Trinitrotoluene

Three ab initio calculations (HF/6-3IG, HF/6-3IG*, and HF/6-3IG**) on 2,4,6-trinitrotoluene were made, The results compare well with xray data, except dihedral angles of NO₂ relative to the plane of the benzene ring. The deviations are attributed to packing forces and steric effects in the crystal. The most stable structure was a torsional angle 10° of the methyl top with the benzene ring, unlike toluene. The rotational barriers of the methyl top and the 4-nitro group are small. Hydrogen bonding, dipole moments and total atomic charges arc calculated.     

Geometrically qualified ESPI vibration analysis of an engine

This paper presents an application in the automotive industry where a combination of electronic speckle-pattern interferometry and laser doppler velocimetry were used at a critical stage in the design process of an internal combustion engine. Combined deformation and surface relief measurements were used to study the phase and amplitude of deformation of a vibrating engine. The relief data was combined with the interferometer geometry and used to geometrically correct the deformation data, in an effort to improve accuracy. The measurements allowed rapid identification and quantification of design weaknesses, particularly those causing undesirable resonances. This led to a significant reduction in the design time and lowering of costs, when compared with existing design optimisation methods.     

Further generalization of the Dubovicki-Milutin theorem

Combining the results of Walczak (Ref. 1) and Lasiecka (Refs. 2 and 3), we extend the well-known Dubovicki-Milutin theorem in two directions: (i) We allow for treatment of several equality constraints in optimization problems; and (ii) We assume less regularity of optimization problems by requiring the existence of external cones instead of tangent cones. An example of an optimization problem is also considered.     

Separation and determination of m-phenoxybenzaldehyde reaction products by capillary gas chromatography

A capillary GC method employing an internal standard has been developed and successfully used for quantitative determination both of the raw materials used for the manufacture of m-phenoxybenzaldehyde and for the components of the reaction mixtures obtained at various stages of the development of the process. A complete analysis can be performed in a single temperature programmed run.     

Microwave structural studies of organoselenium compounds 1. Microwave spectra, molecular structure, and methyl barrier to internal rotation of dimethyl diselenide

The rotational spectra of nine isotopomers of dimethyl diselenide, CH₃SeSeCH₃, have been measured with a molecular-beam Fourier transform microwave spectrometer. The spectra were complex due to the presence of many isotopomers in natural abundance and the splitting caused by the interactions with two methyl internal rotors. The spectra were assigned and fit to experimental precision to an effective rotational Hamiltonian for molecules with two periodic internal motions. The spectra of the symmetric isotopomers are consistent with a C₂ equilibrium structure. The rotational constants were used to determine the r_s structure of the C-Se-Se-C frame with the results r(SeSe)=2.306(3) Å, r(SeC)=1.954(6) Å, ?(CSeSe)=99.8(2)°, ?(CSeSeC)=85.2(1)°. A barrier to internal rotation of the methyl groups of 395 ± 2 cm⁻¹ was derived from the internal rotation splittings.     

乌骨鸡磷脂侧链脂肪酸的GC-MS分析

用氯仿:甲醇(2:1)超声提取乌骨鸡总磷脂,丙酮脱油精制后,经皂化、甲酯化处理,应用GC-MS联用技术对其侧链脂肪酸组成进行分析,并以面积归一法,计算各脂肪酸的相对百分含量.结果显示,乌骨鸡总磷脂中含有硬脂酸27.46%、花生四烯酸21.39%、油酸18.22%、亚油酸16.67%、棕榈酸12.13%、二十二碳六烯酸(DHA) 2.26%、二十碳三烯酸1.71%、棕榈油酸0.16%.不饱和脂肪酸和多不饱和脂肪酸的含量分别为60.41%和42.03%.乌骨鸡磷脂侧链脂肪酸中高比例的多不饱和脂肪酸和花生四烯酸含量是乌骨鸡磷脂的显著特征.     

应用分子图形学、分子力学、量子化学及静电势研究农药分子结构与性能关系(X)──磺酰脲分子内旋转通道的分子力学研究

磺酞豚分子是一类极其重要的低毒超高效除草剂，有着十分重要的用途．研究分子的空间结构对于了解分子的构效关系十分重要．最近，我们测定的一系列分子的晶体结构［‘－’1表明，分子1、2、3晶体结构的空间群分别为PZ；儿、Pz、Pz，说明晶体中分别有对称元素（对称面或者对称中心），分子以对映体的形式存在于晶体中．由于磺酸豚分子本身不存在手性原子，由此推断磺酷服分子在晶体中存在的对映异构体是由内旋转阻碍产生的，因而应是构象异构体．本项研究工作的目的是应用分子力学方法，计算阻碍内旋转的能垒，从而找出分子内旋转时的最低…     

SARS CoV内对照RNA病毒样颗粒的构建和表达

在SARS-CoV的核酸检测方法中,由于普遍缺乏安全、稳定、特异的内对照,而不能对样品处理、反转录、扩增以及定量检测实施全程监控。构建的病毒样核蛋白颗粒内对照,能够对SARS-CoV临床检测实施监控。本文通过克隆1.7Kb大肠杆菌噬菌体MS2的装配蛋白和壳蛋白基因以及SARS冠状病毒经过突变产生的270bp内对照片断,并将这些基因连接到载体pTrc99a上表达,进行纯化、定量分析、RT-PCR检测和稳定性试验。获得SARS内对照病毒样核蛋白颗粒,在人血清和SM缓冲液中37℃稳定性可达到30天,能抵抗核糖核酸酶降解。将内对照颗粒加入临床样本中一同检测,能够对检测的全过程(样品处理、反转录和PCR)有效进行监控,与SARS-CoV没有交叉反应。研究表明制备的该病毒样核蛋白颗粒稳定、安全、可靠,可作为SARS冠状病毒RT-PCR检测、定量分析的有效内对照参考品。     

白血病骨髓移植病人全血微量元素铜的变化及其意义

为了研究白血病骨髓移植病人全血微量元素铜的变化及其意义 ,用原子吸收光谱法检测了正常对照组与白血病骨髓移植患者预处理前及移植后骨髓空虚期全血微量元素铜的含量。结果表明 ,正常对照组全血铜浓度与白血病骨髓移植患者预处理前全血铜浓度差异无显著性 (P >0 0 5 ) ,而与骨髓空虚期全血铜浓度有显著性差异 (P <0 0 5 ) ,说明白血病缓解后血铜接近正常对照组水平 ,而白血病骨髓移植患者预处理后骨髓空虚期全血铜含量高于正常对照组 ,说明预处理影响微量元素铜的代谢 ,本文就其影响机理进行了研究