信息拓扑指数与烷烃分子热力学性质的关系

Two topological information indices were constructed based on Randic and Wiener indices, and the values of topological information indices for 85 alkanes were calculated. The thermodynamic properties such as the standard enthalpies of formation, the standard entropies and the standard free energies of formation for these alkanes were also correlated with these topological and information indices. It is found that the thermodynamic properties calculated for both gaseous and liquid states of the 85 alkanes are in excellent agreement with the experimental values through the regression analysis.     

含N-苯甲酰皮考林酰肼的钒酰、镍及锰配合物的合成和晶体结构

合成了3个含N-苯甲酰皮考林酰肼(简写为HL)的钒、镍和锰配合物[VO_2L](1,C_(13)H_(10)N_3O_4V,M_r=323.18),[NiL_2]·0.5CH_3OH(2,C_(26.5)H_(22)N_6NiO_(4.5),Mr=555.21)和[MnL_2]·0.5CH_3OH(3,C_(26.5)H_(22)MnN_6O_(4.5),Mr=551.44)。配合物1属三斜晶系,空间群为P1,a=0.71241(3)nm,b=0.89625(6)nm,c=1.11706(6)nm,α=94.715(2)°,β=102.053(2)°,γ=112.375(3)°,V=0.63461(7)nm~3,Z=2,F(000)=328,μ(MoKα)=0.802mm~(-1),R=0.0290,wR=0.0816;配合物2属单斜晶系,空间群为C2/c,a=2.5875(1)nm,b=1.4868(1)nm,c=1.8353(1)nm,β=134.470(4)°,V=5.2081(5)nm~3,Z=8,F(000)=2368,μ(MoKα)=0.795mm~(-1),R=0.0459,wR=0.1330;配合物3属单斜晶系,空间群为C2/c,a=2.60113(3)nm,b=1.45231(4)nm,c=1.92903(1)nm,β=132.824(1)°,V=5.3448(2)nm~3,Z=8,F(000)=2344,μ(MoKα)=0.543mm~(-1),R=0.0457,wR=0.1325。在配合物1中,钒(V)原子具有畸变的N_2O_3四角锥配位构型,晶体内每两个分子通过分子间氢键作用形成缔合分子对。在配合物2和配合物3中,镍(Ⅱ)原子和锰(Ⅱ)原子具有扭曲的N_4O_2八面体配位构型,晶体通过分子间氢键作用形成一维的无限链状结构。红外光谱表明,配体在形成配合物后,ν(C=O)和ν(C=N)红移。电     

配合物Cu(C15H12N2O3)(C5H5N)的合成和晶体结构

The title coordination compound with N-substituted-salicyl Schiff ligand, Cu(C₁₅H₁₂N₂O₃)(C₅H₅N), has been synthesized. The coordination compound crystallizes in orthorhombic system, space group Pbca with a=2.037 62(7) nm, b=0.698 45(2)nm, c=2.508 76(9)nm, V=3.570 4(2) nm³, Z=8, F(000)=1 688, D_c=1.529 g·cm^-3, M_r=410.91, μ=1.250 mm^-1, R=0.031 3 and wR=0.077 0. In the coordination compound, one phenolate oxygen, one carbonyl oxygen and one hydrazine nitrogen atom from the dianionic ligand N-salicylaldehyde-N′-(4-methoxybenzoyl) hydrazone and one pyridine nitrogen atom coordinate to Cu(Ⅱ) ion, forming a distorted square plane. CCDC: 218182.     

MONTE CARLO SIMULATION ON AQUEOUS SOLUTION OF BIOLOGICAL MOLECULES——ALANINE SOLUTION

The Monte Carlo simulation is performed for a cluster consisting of a neutral alanine molecule surrounded by 56 water molecules. The average water-water and alanine-water interaction energies are found. The space surrounding the alanine molecule is divided into three regions, where the central atoms are C' atom for the earboxyl group region, N atom for the amino group region and C~β atom for the methyl group region. The water-water and water-alanine interaction energies as functions of the distance between the oxygen atom in a water molecule and the central atom in each region are calculated. In each region the orientational correlation function for the dipole moments of water molecules, the radial distribution function for the oxygen and hydrogen atoms of water molecules are evaluated. In addition, the numbers of water molecules in the first solvation shells of each region and of entire alanine molecule are also counted.     

GC/MS图谱中N,N′-二苯基脲的中性丢失

常温常压下苯胺与CO2在AlCl3催化作用下发生反应，对反应混合物用乙醇重结晶，获得无色针状晶体，GC／MS分析表明该晶体为异氰玻苯酯．用熔点测定、HPLC／MS／MS、FTIR、UV和^1H NMR等手段对此晶体进行分析，确定其为N，N′—二苯基脲．研究了N，N′—二苯基脲的质谱裂解机理，实验结果表明N，N′—二苯基脲质谱裂解中可能发生了中性丢失，丢失了中性分子苯胺，生成的异氰酸苯酯分子离子由于π电子共轭而致稳．     

混凝土细观结构断裂的分形分析

混凝土材料的细观断裂分析是现今科学的前沿课题之一．采用分形原理模拟了混凝土材料的内部结构分布，并用其同有限元网格结合分析了混凝土的细观断裂行为．可以看出，它为更方便准确地描述混凝土细观结构的非均质性，分析其细观断裂行为提供了新的方法     

镇源金矿成矿溶液的水文地球化学特征与矿化分带模式

文章对镇源金矿成矿溶液的组分特征．水化学类型．金的存在形式及淀出条件等进行了系统研究，提出了金的矿化分带模式．     

圆形和矩形变截面直梁弯曲自由振动分析

圆形和矩形变截面直梁。因其截面形式较为复杂，力学特性较通常等截面不同，在结构的动力计算中有其特有的规律。本文根据结构力学原理，对几种异型变截面直梁进行了分析，拓宽了这一领域的研究，所提供的结果有助于完善设计，并能获得较好的经济效益。     

汉、英结构性修饰成分的处置及其理据分析

汉、英结构性修饰成分的处置及其理据分析倪大德根据美国语言学家格林伯格（Ｊ．Ｈ．Ｇｒｅｅｎｂｅｒｇ）的调查，世界上的语言有３５％遵循ＳＶＯ（主谓宾）的语序配列，而汉语和英语均属此类。据此，应当可以认为，汉、英句子的基本结构是比较一致的。但是，人们说话写...