Na2 Ground and Excited States by the Open-Shell Coupled-Cluster Method

The open-shell coupled-cluster method is used to calculate the potential functions of the five lowest states of Na₂, at internuclear separation of 3.5 bohr ≤ R ≤ 10 bohr, with an 80—function contracted Gaussian basis. The usual complete model space calculation diverges, and a general, incomplete model space is used. Core (2s, 2p) correlation plays an important role. Very good agreement with experimentally known molecular constants is obtained when the 2s, 2p, and 3s electrons are correlated.     

The Catalyzed Photodissociation of Water

Chemical interactions between molecules in excited electronic, vibrational, or rotational states and surfaces is a new field of catalytic science. Until recently, catalysis of chemical reactions has only been considered for molecules in their thermodynamic ground states. Most of the surface reactions to be catalyzed were exothermic or thermodynamically downhill. In carrying out endothermic reactions, the only source of energy considered has been the addition of heat. This also assured that the molecules maintained an equilibrium energy distribution throughout the reaction.     

The Catalyzed Photodissociation of Water

Chemical interactions between molecules in excited electronic, vibrational, or rotational states and surfaces is a new field of catalytic science. Until recently, catalysis of chemical reactions has only been considered for molecules in their thermodynamic ground states. Most of the surface reactions to be catalyzed were exothermic or thermodynamically downhill. In carrying out endothermic reactions, the only source of energy considered has been the addition of heat. This also assured that the molecules maintained an equilibrium energy distribution throughout the reaction.     

卤代芳香醛的应用与市场

介绍和分析了近十种具有投资价值的卤代芳香醛生产技术、应用，并提出其发展前景。     

The Photodissociation of Pyridine at 193 nm

Using photofragmentation translational spectroscopy, the primary processes involved in the photodissociation of pyridine are investigated at 193 nm. Upon absorption of a single photon, HCN + C₄H₄, CH₃ + C,H₂N, C₃H₃ + C₂H₂N, and H + C₅H₄N are the observed primary pathways, with relative yields of 59%, 21%, 11%, and 9%, respectively. This paper reports the experimental details and results of this study. Comparison of the results of this study with a previous study in our laboratory investigating the photolysis of benzene serves as a direct measure of the strong influence substitution of a heteroatom in an aromatic ring can have on a molecule's photochemistry.     

ClCF+的电子结构与光解离通道

用ab initio分子轨道方法对正电子自由基ClCF^ 的电子机构，几何构型，振动频率，过滤态进行量子化学计算，内禀反应坐标法计算结果表明，对于ClCF^ 来说有三条可能的解离通道，从而从理论上验证了在轰击ClCF^ 后所产生的碎片中存在的Cl、CF^ 、F、CCl^ 等粒子。     

Vibrationally Excited CO2 Formed in CO + NO Reaction on Pd(110) Surface in High Surface Temperature Range

The infrared chemiluminescence spectra of CO₂ formed during steady-state CO+NO reaction over Pd(110) indicated that the temperature of the bending vibrational mode was much higher than that of the antisymmetric one at higher surface temperatures such as 800–850 K. Especially, in the high temperature range, more vibrationally excited CO₂ was formed from CO+NO reaction than CO+O₂ reaction. On the basis of the result, we propose the model structure of reaction intermediates for CO₂ formation in CO+NO reaction, which is different from that in CO+O₂ reaction.     

氯代烷的合成及应用

通过试验确定了用盐酸和醇为原料合成氯代烷的较佳工艺条件,得到了合格的助剂产品,在此工艺条件下,助剂收率可达到68%～69%。同时还考察了不同助剂对重芳烃副产的烷基化反应的影响,用合成的精制助剂对重芳烃副产进行烷基化反应,可使甲乙苯的转化率达到95%～96%。     

色谱法测定烷烃和芳烃在高碳烷烃中的亨利系数

用气相色谱法测定了５０－１００℃下烷烃和芳烃分别在正十六烷、正十七烷、正二十烷、正二十四烷、正三十烷中的亨利系数考虑了固定液流失量和上非理想性的校正。讨论了亨利系数Ｈ与溶质碳数和溶剂碳数之间的关系。结果证明：亨利系数随着溶碳数和溶剂碳数的增加而减少。     

浅谈卤代烃

卤代烃是烃分子中的一个或几个氢原子被卤原子取代后的化合物。卤原子(亦称卤基,-F,-Cl,-Br,-I)是其官能团。卤代烃是有机物中的一个大家族,其种类众多,而不同种类的卤代烃之间性质又各不相同,真可谓是性质万千。正因如此,卤代烃在有机化学这一领域之中占据着一个十分重要的位置。除此之外,卤代烃在人们日常的生产生活中也起着十分重要的作用。所以我们有必要对其进行深入彻底的研究,使其能够更好的造福于全人类。     

我国丁基及卤化丁基橡胶的市场分析

分析了国内外丁基及卤化丁基橡胶的生产消费现状,针对未来我国发展丁基及卤化丁基橡胶提出了建议。     

由卤代芳硝基物制备卤代芳胺的综述

综述了由卤代芳硝基物还原制备卤代芳胺的三类方法,对三类还原方法的优缺点进行了对比和讨论,重点介绍了第三类制备卤代芳胺的还原方法-催化加氢还原法,最后介绍了催化加氢还原卤代芳香硝基物的新方法及新领域。     

卤代乙醛缩二乙醇的合成

以醋酸乙烯酯、乙醇、氯气为原料,采用一锅煮方法合成氯乙醛缩二乙醇,同时用正交实验法优化了关键步骤氯乙醛和乙醇的缩合反应条件,得到优化条件为:醋酸乙烯酯与乙醇的比为1:5,缩合反应时间3h,缩合反应温度60℃,中和到pH值为6,此条件下产品收率达83%.并且在相同的实验条件下对其它卤代乙醛缩二醇的合成进行了初步的探讨,产品收率在60～80%之间.     

The Impact of Halogenated Phenylalanine Derivatives on NFGAIL Amyloid Formation

The hexapeptide hIAPP_22–27 (NFGAIL) is known as a crucial amyloid core sequence of the human islet amyloid polypeptide (hIAPP) whose aggregates can be used to better understand the wild-type hIAPP′s toxicity to β-cell death. In amyloid research, the role of hydrophobic and aromatic-aromatic interactions as potential driving forces during the aggregation process is controversially discussed not only in case of NFGAIL, but also for amyloidogenic peptides in general. We have used halogenation of the aromatic residue as a strategy to modulate hydrophobic and aromatic-aromatic interactions and prepared a library of NFGAIL variants containing fluorinated and iodinated phenylalanine analogues. We used thioflavin T staining, transmission electron microscopy (TEM) and small-angle X-ray scattering (SAXS) to study the impact of side-chain halogenation on NFGAIL amyloid formation kinetics. Our data revealed a synergy between aggregation behavior and hydrophobicity of the phenylalanine residue. This study introduces systematic fluorination as a toolbox to further investigate the nature of the amyloid self-assembly process.     

卤代吡啶类化合物的合成及应用

介绍了吡啶和卤代吡啶的结构和性质,综述了五氯吡啶、3,5,6,-三氯吡啶-2-酚、2-氯-5-三氟甲基吡啶等几种氯代吡啶化合物的合成及其在农药、医药领域的应用,并对各种合成路线工业化前景作了评价。     

The reaction of some Halogenated Pyridine Thioethers and sulphones with carbon disulphide

Dithiocarboxylation of some halogenated pyridine sulphones with carbon disulphide and sodium hydride leads to the formation of thiomethyl derivatives via Smiles rearrangement of the initially produced dianion, fragmentation and subsequent methylation. In one instance the pyridino[2,3-b]-1,4-dithiine 7 was obtained. The thioether 2d was also converted into a thiomethyl derivative when subjected to the same reaction sequence.     

Alkanes and fatty acids in humic substances

Straight-chain fatty acids are shown to occur in natural humic acids and fulvic acids to a substantially greater extent than has previously been estimated. The amounts chemically bonded to the substrate usually exceed those physically adsorbed. Quantities of individual fatty acids and phenolic acids in typical samples have been estimated.     

卤代甘脲衍生物的合成及杀菌活性

为寻求高效且环保的新型杀菌剂,分别以2,4-(1,3-亚丙基)甘脲和2,4-(1,3-邻苄二基)甘脲为原料,通过氯代、溴代和碘代反应获得两类6种二卤代甘脲衍生物。采用菌落计数法和菌丝生成速率法测试目标衍生物对大肠杆菌、枯草杆菌、金黄色葡萄球菌、酵母菌、链球菌和放线菌等6种常见菌种的杀菌率和EC50值,结果表明卤代甘脲衍生物都具有良好的杀菌活性,且遵循碘取代甘脲>溴取代甘脲>氯取代甘脲的规律。     

饱和烷烃的化学与分子的拓扑

本文以图论法为基础,从分子的拓扑结构入手探索和揭示结构与性能之间的本质联系,建立一个既能描述饱和烷烃化学火用的变化规律,又能准确预测其值的定量关系式。     

Stepwise Excitation Processes in Photodissociation and Detection

Two-photon processes in which stationary intermediates are involved in the excitation are discussed, and three processes are described in detail: (a) stepwise 2-photon laser induced dissociation of NCNO at wavelengths 600–800 nm, followed by detection of the CN fragment via laser induced fluorescence (LIF); (b) detection of HONO via a 2-frequency scheme, in which dissociation is induced at 355 nm and is followed by LIF detection of the OH fragment; (c) stepwise 2-frequency 2-photon ionization detection of nascent PO produced via the collision free IR photolysis of aliphatic phosphonates and phosphites. Absorption throughout the B²Σ⁺-X² system of PO is followed by ionization using 266 nm radiation.