氢

But after 1,2-insertion, the γ-agostic complex can be isomerized to only one β-agostic complex.

能量量低的插入路径是烷基链在N对位是的1，2-插入。2，1-插入路径中的γ-氢桥键烷基配合物能异构化得三个β-氢桥键的烷基配合物，空间位阻最小的最稳定。1，2-插往前只生成一个β-氢桥键烷基配合物。

Multiple-paths hydrogen abstraction reactions of fluorine -with CH_3OH have been investigated at the MP2/6-311 ++ g level. The potential energy surfaces for H-abstraction reaction from carbon atom and oxygen atom were given respectively. The results indicate that there is only one minimum energy path for hydrogen abstraction from carbon atom, while multiple paths were found for hydrogen abstraction from oxygen atom. All the stationary structures, frequencies as well as PES sketch of all channels were given, in which the dominant channel is by a five-member ring transition state. The calculated heat of reaction is 170.62 kj/mol for channel 1, 119.41 kJ/ mol for branch channel 6. The results are in good agreement with experimental data.

以MP2/6-311 ++g水平上详细研究了氟原子与甲醇抽氢反应的多通道反应机理，得到了各条通道中涉及的驻点的构型和振动频率及其能量，给出了两张完整的反应势能面，结果表明，氟原子从C原子上抽氢时有一条明显的最低能量通道，而从氧原子上抽氢时要涉及多条分支通道和多个驻点构型，给出了各分支通道势能面示意图，结果表明以形成五元环状过渡态通道为优势通道，计算得到经途径1生成CH_2OH时反应放热170.62kJ/mol，经分支途径6生成CH_3O自由基时反应放热119.4 kJ/mol，此结果与实验值一致。

Examples of metal chelating groups include hydroxides especially aryl or heteroaryl hydroxides such as phenolic hydroxides; amines which may be aliphatic aryl or heteroaryl; mercaptans which may be aliphatic aryl or heteroaryl; carboxylic acids which may be aliphatic aryl or heteroaryl; oximes and ketoximines; acetarylamides; hydroxy silanes and silicones; N-containing heterocycles such as imidazoles benzimidazoles triazoles benzotriazoles thiazoles isothiazoles acid anhydrides and more preferably acid groups (especially carboxylic acid groups phosphoric acid groups polyphosphoric acid groups phosphonic acid groups sulphuric acid groups and sulphonic acid groups).

金属螯合组的例子包括氢氧化物，特别是芳基或如酚醛氢氧化物杂氢氧化物；胺可能是脂肪族，芳基或杂；硫醇可能是脂肪族，芳基或杂，这可能是脂肪族，芳基或羧酸杂；肟和ketoximines； acetarylamides；羟基硅烷和有机硅，含N，如咪唑，苯并咪唑类，三唑类，苯并三氮唑，噻唑类，isothiazoles，酸酐杂环，多最好酸组（特别是羧酸团体，磷酸，团体，多聚酸组，膦酸组，硫酸团体和磺酸组）。

The theoretical and experimental studies on metal-carbon-based hydrogen storage materials in recent years are reviewed in this paper, including metal-decorated carbon nanotubes,C60 and transition-metal-ethylene complexes, and so on.

随着计算材料学的发展，利用密度泛函和量子机制第一性原理研究已知材料储氢性能和寻找潜在的新型优良储氢载体已成为当前研究储氢材料的有效方法。

The series of catalysts for dehydrogention of n-butane to 1-butene, including oxidative dehydrogenation with Vanadium-based 、molybdates、metal pyrphosphates catalysts and catalytic dehydrogenation with Pt-based catalysts and ZSM-5 zeolite, are reviewed, the membrane reactor with catalysts is also discussed .

综述了对正丁烷脱氢制备正丁烯的催化剂体系，包括有氧脱氢中钒基催化剂、钼酸盐系列和焦磷酸盐系列催化剂；催化脱氢中贵金属Pt系催化剂、以ZSM-5分子筛为载体的催化剂以及膜反应器。

The Straight Run and Hydrocracked Naphthas are combined and pretreated and stripped in the Naphtha Hydrotreating unit to remove sulfur , nitrogen compounds , mental, olefin and water.

直馏石脑油和加氢裂化石脑油混合后在石脑油加氢装置通过加氢处理及汽提脱去硫、氮、砷、铅、铜、烯烃和水等杂质。

The best circumstance of the treating techniques of the acidified raw material is, temperture:37℃, starting pH: 7.0, material concentration:40g/L,digested sludge concentration ^.5 g/L and corn plasm was taken as organic nitrogen while ammonium chloride as abio-nitrogen.

同时对厌氧发酵生物产氢过程进行了试验研究，优化了产氢条件，其最适厌氧发酵产氢的工艺条件为，温度37℃，初始pH 值7.0，底物浓度40g/L，污泥浓度27.5g/L，以玉米浆为有机氮源，NH4Cl 为无机氮源。

The results indicated that BaCe0.8Ho0.2O(subscript 3-α) sinters are of single-phase structures of orthorhombic perovskite. In the temperature range of 600~1000℃, the nonstoichiometric materials (x=1.03 and 0.97) have higher conductivities in wet hydrogen and wet air and better performances of hydrogen-air fuel cells than the stoichiometric one (x=1). In this series, BaCe0.8Ho0.2O(subscript 3-α) has the highest conductivities 2.10×10^(-2Scm^(-1) in wet hydrogen, 3.46×10^(-2) Scm^(-1) in wet air, at 1000℃ and the maximum power output density 122 mWcm^(-2 at 1000℃.

结果表明，在600~1000℃温度范围内、湿润氢气和湿润空气气氛中，该系列材料的电导率随温度和钡离子含量的变化均与以该系列材料为固体电解质的氢－空气燃料电池性能随温度和钡离子含量变化的次序一致，即：非化学计量组成材料BaCe0.8Ho0.2O(下标 3-α)(x=1.03， 0.97)具有较化学计量组成材料BaCe0.8Ho0.2O(下标 3-α)(x=1)高的电导率和氢－空气燃料电池输出功率密度，其中BaCe0.8Ho0.2O(下标 3-α)有最高的电导率（1000℃时、在湿润的氢气气氛中：2.10×10^(-2)Scm^(-1)；在湿润的空气气氛中：3.46×l0^(-2)Scm^(-1)）和最大的氢－空气燃料电池输出功率密度（1000℃时：122mWcm^(-2)）。

For the fourth part, we first designed a hydrogen bonding-mediated rigidified polymer. The X-ray crystal analysis of its fragment molecules showed the existence of consecutive intramolecular hydrogen bonds, which forced the backbone to adopt a rigidified planar conformation.

在第四部分工作中，首先我们设计了一种分子内氢键控制构象的聚合物，通过对其氢键骨架的单晶培养和结构解析证实在它们的结构中存在三中心氢键使得它们采取平面刚性的构象。

The binding of different halide anions to four strapped calix[4]pyrroles was studied by means of molecular mechanics and molecular dynamics simulations methods. The results indicate that the anion binding ability of calix[4]pyrrole-type systems could be effectively tuned by modifying the length and nature of the bridging straps. In this process, it was the most stable conformation upon anion binding due to the formation of four NH\|halide hydrogen bond, simultaneity, the difference of cavity by modifying straps adapted themselves to different halide anion.

模拟结果表明，加入带状修饰链和调节链长可以增强对某种特殊卤素阴离子的识别，在这个过程中，卤素阴离子与杯[4]吡咯NH上的氢形成的多氢键使主体分子与阴离子形成稳定复合物，同时带状修饰链通过改变杯吡咯空腔大小影响主体分子与卤素阴离子的氢键相互作用，从而调节了对不同阴离子的识别能力。

It has been put forward that there exists single Ball point and double Ball points on the symmetrical connecting-rod curves of equilateral mechanisms.

从鲍尔点的形成原理出发，分析对称连杆曲线上鲍尔点的产生条件，提出等边机构的对称连杆曲线上有单鲍尔点和双鲍尔点。

The factory affiliated to the Group primarily manufactures multiple-purpose pincers, baking kits, knives, scissors, kitchenware, gardening tools and beauty care kits as well as other hardware tools, the annual production value of which reaches US$ 30 million dollars.

集团所属工厂主要生产多用钳、烤具、刀具、剪刀、厨具、花园工具、美容套等五金产品，年生产总值3000万美元，产品价廉物美、选料上乘、质量保证，深受国内外客户的青睐