特征参量法 2: 可逆反应

根据几类可逆反应通用的微分动力学方程和热动力学变换方程,本文建立了可逆反应的特征参量研究法。应用该法在两个温度下研究了硝基乙烷分别与氨和Tris反应的热动力学, 实验结果验证了可逆反应特征参量法的正确性。     

关于分子特征形状的理论--Ⅱ.几个典型有机分子的内禀特征轮廓

借助于分子中电子运动的经典转折点,定义了分子的内禀特征轮廓.文中以甲烷、甲醇和甲酸为例,详细介绍了分子内禀特征轮廓理论方法.对分子轮廓的特征截面的具体分析,可以给出形成分子过程中原子的空间变化信息.首次计算和绘出了上述分子轮廓上的电子密度分布图,它与分子的化学性质密切相关,给出了对分子边界的新认识.     

12-钼磷酸与γ-Al2O3载体的相互作用

应用酸碱滴定、X射线衍射(XRD)、激光拉曼(LRS)和顺磁共振(EPR)等方法研究了磷钼酸(PMo_(12))与γ-Al_2O_3载体间的相互作用．结果表明，PMo_(12)在γ-Al_2O_3上随负载量增加出现三种不同的分散状态，据此提出了PMo_(12)在γ-Al_2O_3上的铺展模型．     

DFT Calculations of the Ionization Potential and Electron Affinity of Alaninamide

Adiabatic and vertical ionization potentials (IPs) and valence electron affinities (EAs) of alaninamide in gas phase have been determined using density functional theory (BLYP,B3LYP,B3P86) methods with 6-311++G(d,p) basis set,respectively. IPs and EAs of alaninamide in solutions have been calculated at the B3LYP/6-311++G(d,p) level. Five possible conformers of alaninamide and their charged states have been optimized employing density functional theory B3LYP method with 6-311++(d,p) basis set,respectively.     

繁峙煤镜质组的生烃特征与热解产物生成动力学研究

本文利用付立叶红外光谱（ＦＴＩＲ），热解气相色谱（Ｐｙ－ＧＣ）及热解气相色谱质谱（Ｐｙ－ＧＣ－ＭＳ）联用技术等分析手段，探讨了我国山西繁峙煤镜质组的生烃特征，鉴定了如气体烃、正构脂肪烃、苯酚、单环芳烃以及甲氧基酚类等热解产物６７种化合物。用相继等温热解法一级反应动力学模型，求取了热解产物如气体组分（Ｃ１￣Ｃ６）、轻烃（Ｃ７￣Ｃ１４）、重烃（Ｃ１５￣Ｃ３０）、正构脂肪烃（ｎＣｉ）、烷基芳烃、苯酚等的     

新疆阿克提什坎金矿床稀土元素地球化学研究

研究了新疆阿尔泰特地区阿克提什坎金矿床的稀土元素及矿区二长花岗岩平衡的热液中稀土元素的组成特征及配分模型，并应用Grang等位线方法讨论了热液蚀变作用过程中稀土元素的行为。研究表明，在热液蚀变作用过程中，稀土元素保持惰性，成矿热液与岩浆热液关系不大，成矿物质主要来源于围岩。     

6AZO-CONTAINING SELF-ASSEMBLY ULTRA-THIN FILMS AND THEIR PHOTOVOLTAIC PROPERTIES

A kind of azo-containing resin (Azo-R) was synthesized by a simple way through the coupling reaction of 2-nitro-N-methyldiphenylamine-4-diazoresin (NDR) with phenol, and a new covalentely attached multilayer film from Azo-R as H-donor and photosensitive diazoresin, diphenylamine-4-diazoresin (DR) as H-acceptor via H-bonding attraction by selfassembly technique has been fabricated. Following the decomposition of diazonium group of DR under exposure to UV light, the H-bonds between the layers of the film convert to covalent bonds and the film becomes very stable toward polar solvents or electrolyte aqueous solutions. Thus the UV-irradiated azo-containing films can be used to measure photocurrent in a conventional three-electrode photoelectrochemical cell using KCl as supporting electrolyte. It was confirmed that the azo-containing multilayer film is responsible for the photocurrent generation.     

《毛细管电色谱理论基础》

毛细管电色谱作为一种新型微分离分析技术,其分离过程具有多种机理协同作用的特征。对于毛细管电色谱的理论研究不仅要考虑系统的电属性,还要兼顾溶质的两相分配特征。该书系统地阐述了毛细管电色谱的基本理论,讨论了分离过程中影响峰展宽的因素及其规律。基于作者发展的弛豫理论和唯象的输运过程处理方法,阐述了毛细管电色谱中的动力学和热力学问题,分别就不同的分离模式的选择性规律和柱内富集理论与技术、梯度洗脱的溶质输运特征加以说明。该书可作为从事色谱及毛细管电泳、毛细管电色谱理论及应用研究的科技人员和分析化学专业研究生的…     

Theoretical Investigation on the Second-order Nonlinear Optical Properties of Chiral Amino Acid Zinc（Ⅱ） Porphyrins

Static second-order nonlinear optical effects of amino acid zinc(Ⅱ) porphyrins 1, 2,3 and 4 were calculated by the TDHF/PM3 method based on the molecular structures optim.zed at the semiempirical PM3 quantum chemistry level, showing due to the cancellation of symmetric center, these amino acid zinc(H) porphyrins exhibit second order nonlinear optical response. The analysis of β components indicated that these amino acid zinc(Ⅱ) porphyrins are of multipolarizabilities, and they may be ascribed as the “mixture” of octupolar and dipoar molecules with ||βJ=3||/||βJ=1||≈5. It is found that there are no significant differences between the static β values of non-chiral and chiral amino acid zinc(Ⅱ) porphyrins. However, the βxyz component, which is quite important to quadratic macroscopic X^(2) susceptibility of chiral material, is increased significantly with the increase of side chain group of amino acids.     

60年代北半球夏季气候跃变——Ⅰ.降水和温度变化

本文引用气候跃变概念,结合主相关型和EOF(经验正交函数)的分析,揭示了北半球夏季气候状况在60年代发生的大规模交化的主要时空分布特征。第Ⅰ部分介绍1951-1980年全球夏季降水、气温和海表水温的变化特征。降水变化在空间上呈带状分布型,自北非到日本一带在60年代出现突发性降水减少,而其南北两侧则各有一条降水增多的地带。北半球温度的主要变化为60年代前期中高纬温度普遍突降,较低纬则有部分增温区,从而形成南北温差的突增。不同地区和不同要素的气候跃变在时间上可能有不同,其间的动力学联系值得进一步研究。