Polyparametric modification equation for estimating thermodynamic properties of energetic nitro compounds

Calculation methods, based on hybrid density-functional theory with the basis sets of B3LYP/ 6-311+G (2d, p)//B3LYP/6-31G(d, p)and B3LYP/6-31+G(d)//B3LYP/6-31G(d, p), were applied to determine the thermodynamic characteristics of various energetic nitro compounds. A parametric modification equation and the least-squares approach were used to identify 21 of the energetic research compounds. The atomization energies of these 21 compounds have an average relative error of 0.21–0.25% of the experimental values. The enthalpy (H _f) and the Gibbs energy (G _f) of formation have mean absolute errors of 10.8–11.4 kJ/ mol (2.6–2.7 kcal/mol) and 10.0–10.3 kJ/mol (2.4 kcal/ mol), respectively. The enthalpy and the Gibbs energy of formation obtained exceed those in the literature obtained by semiempirical calculations. The calibrated least-squares parameters and parametric equations were used to predict H _f and G _f for the five newly developed energetic nitro compounds for further applications.Acknowledgements. The authors would like to thank the National Science Council of the Republic of China for financial support of this work under grant no. NSC-91-2113-M-014-003. The National Center for High-Performance Computing providing the computation facility is also acknowledged.     

Theoretical Study of Formamide Tautomers—A Discussion of Enol-Keto Isomerizations and Their Corresponding Energies

In order to gain insight into the formamide molecule, seven tautomers and twelve transition states are found after being modeled by the density function theory of Becke's three-parameter hybride (B3LYP) type and ab initio Möller–Plesset second-order perturbation (MP2)-type methods. The isomerization phenomena between enol-keto tautomers and transition states via internal rotation or the proton transfer process are surveyed. A localized analysis is also introduced to ascertain the bond character caused by the delocalization of electrons, which will force the formamide tautomers to become planar. The trans effect in the molecule increases molecular stability.     

250步混沌强度解析混沌特征及其在心率研究中的应用

应用250步混沌强度分析Lorenz系统，分别对3维和x分量进行了计算表明，250步混沌强度与Lorenz系统的参数有明显关系.计算了正常人的窦性心率的250步混沌强度，得到了它与年龄的关系：y=6.4623-0.0496x，相关系数为-0.669，这一结果支持了Goldberger的观点，如果人的250步混沌强度照此规律衰减，将在130岁降到0.     

斯德酮类化合物的合成及生物活性研究

斯德酮类化合物的合成及生物活性研究李正名，范传文，王素华（南开大学元素有机化学研究所，元素有机化学国家重点实验室，天津，３０００７１）关键词斯德酮，合成，生物活性斯德酮（Ｓｙｄｎｏｎｅ）化合物是一类介－离子（Ｍｅｓｏ－ｉｏｎｉｃ）化合物，由于其结构有...     

正交各向异性双层交换弹簧薄膜的磁矩分布

本文以Pt_(84)Co_(16)/TbFeCo双层交换弹簧体系为研究对象,利用微磁学连续模型,研究了软/硬磁层易轴方向相互垂直的新型体系中磁矩的分布特征.研究结果表明,磁矩偏离薄膜法线方向的角度在软磁层中沿膜厚方向的变化速率比硬磁层中的快.通过调节软磁层参数来增加软/硬磁的各向异性常数比、交换能常数比、饱和磁化强度比或外磁场强度,都可有效改变磁矩偏角在软/硬磁层中的变化速率.特别是当软/硬磁各向异性常数比值和交换能常数比值同时增大时,可以使得磁矩在硬磁层中的变化速率快于软磁层中的.而饱和磁化强度比值对磁矩变化速率的影响源于饱和磁化强度的变化会相应地改变各向异性常数,进而改变磁矩在软/硬磁层中磁矩方向变化速率的比值.此体系的磁滞回线显示磁性参数的改变可以显著改变体系的剩磁及饱和磁场.软磁层中的退磁场能及体系的正交各向异性可导致负的成核场.     

单晶金刚石边缘表面倾斜角度对同质外延生长的影响

利用微波等离子体化学气相沉积法,对单晶金刚石(100)晶面边缘进行精细切割抛光处理,形成偏离(100)晶面不同角度的倾斜面,在CH_4/H_2反应气体中进行同质外延生长,研究单晶金刚石边缘不同角度倾斜面对边缘金刚石外延生长的影响.实验结果表明,边缘倾斜面角度对边缘的单晶外延生长质量有影响,随着单晶金刚石边缘倾斜面角度的增大,边缘多晶金刚石数量先减少后增多,在倾斜角3.8°时边缘呈现完整的单晶外延生长特性.分析认为,边缘不同角度的倾斜面会改变周围电场强度和等离子体密度,导致到达衬底表面的含碳前驱物发生改变,倾斜面台阶表面的含碳前驱物浓度低于能形成层状台阶生长的临界浓度是减弱单晶金刚石生长过程中边缘效应的主要原因.     

Synthesis and Crystal Structure of S-（＋）-N＇-Tertbutylaminocarbonyl-N- [3-methyl-2-（4-chlorophenyl）butyryl] Thiourea

The title compound S-( )-N'-tertbutylaminocarbonyl-N-[3-methyl-2-(4-chlorophenyl)butyryl] thiourea has been synthesized and its crystal structure was determined by singlecrystal X-ray diffraction an alysis. There exist intramolecular N(2)-H(2A)… O(1), C(17)-H(17A)…O(2) and N(3)-H(3A)…S(1) hydrogen bonds as well as intermolecular N-H…O interaction between the carbonyl and amidogen groups. Crystallographic data: C17H24ClN3O2S, Mr = 369.90,monoclinic, space group C2/c with a = 22.9922(19), b = 14.4844(12), c = 12.4618(11) (A),β =92.608(2)°, V= 4145.8(6) (A)3, Z = 8, Dc = 1.185 g/cm3, F(000) = 1568,μ(MoKa) = 0.298 mm-1, R =0.0578 and wR = 0.1308.     

Ce0.5+xZr0.4-xLa0.1O2-Al2O3催化剂催化燃烧柴油车碳烟

采用共沉淀法制备了系列Ce_0.5+xZr_0.4-xLa_0.1O₂-Al₂O₃催化剂, 其中0≤x≤0.4且Ce_0.5+xZr_0.4-xLa_0.1O₂与Al₂O₃的质量比为1:1. 考察了该系列催化剂对柴油车排放碳烟的催化燃烧性能, 并用低温N2吸附-脱附、X射线衍射(XRD)、X射线光电子能谱(XPS)、氢气程序升温还原(H₂-TPR)和氧气程序升温脱附(O₂-TPD)等手段对催化剂进行了表征. 研究结果表明该系列催化剂均形成了具有立方萤石结构的固溶体. 当x=0.2时, Ce³⁺离子在催化剂表面有一定的富集, 此时催化剂具有最大的β氧脱附峰和最好的表面还原性能, 同时具有良好的催化碳烟氧化活性, 碳烟在该催化剂的起燃温度为360 °C, 具有较好的应用前景.     

铌锌酸铅-钛酸铅薄层中Lamb波模式的交叉特性

以[001]_c和[011]_c极化的铌锌酸铅-钛酸铅晶体为研究对象, 利用子波理论对其无限大自由薄层中传播的Lamb波的色散及模式交叉特性进行了研究. 发现只有[001]_c极化的晶体中的对称与反对称模式Lamb波之间出现了多次交叉, 并且变化规律与铌镁酸铅-钛酸铅的情形相同. Lamb波的A₀和S₀模式的交叉是由准纵向剪切波慢度曲线的多值关系引起的, 此时其x₃方向的波数在一定范围内存在一对非纯虚数的复共轭根. 利用此结论推导出A₀和S₀模式交叉时弹性常数需要满足的条件, 为判断正交、四方对称性晶体中Lamb波的A₀和S₀模式是否交叉提供了一种直观、简便的方法.     

对均匀的数学描述及其与混沌的关系

基于独占球的概念定义的瞬时混沌度和k步混沌强度是混沌轨道的稳定特征,应用独占球的概念定义了均匀度,它对均匀性的描述与人对均匀的理解非常符合.被含均匀度是一个过渡概念,它与均匀度非常相似,但有更好的数学性质,对于随机轨道,被含均匀度统计收敛于1/V_n（1）（V_n（1）是n维欧氏空间的单位球体积）,而当轨道上的点充分多时,均匀度与被含均匀度近似相等.只要适当选择包含动力系统吸引盆的多 关键词： 独占球 均匀度 混沌 瞬时混沌强度