反应途径

C6H6-NO2~+体系的量子化学研究（Ⅲ）&中间体、过渡态和反应途径的分析

A Quantum Chemical Study of the C_6H_6-NO_2 + System (ⅲ) & The Analysis of Intermediates , Transition States and Reaction Path

求得各可能反应途径的过渡态，通过比较各可能反应途径所需反应势垒（Ea），确定了该反应的最佳途径，所得结论与实验相符，表明理论计算对指导HEDC的实验合成有助。

All the transition states of each possible reaction path are found , and the most possible reaction path is confirmed by comparing each reaction barrier ( Ea ) .

用反应途径法（reactionpathway）得到了甲酸顺反异构化的过渡态。

Transition state for the isomerization is studied by using reaction pathway method .

当pH＜～3.7，时，反应途径（B）的贡献将比反应途径（A）来得更大。

When PH ~ 3.7 , the contribution of pathway ( A ) is larger .

用MP2/6311G（d，p）方法优化了反应途径上的各物种的有关参数。

The geometries of species involved in the reactions were optimized at the MP2 / 6 311G ( d , p ) level .

大量研究已经证明各种因素造成端粒功能障碍也是通过诱导DNA损伤反应途径来抑制肿瘤生长。

Compelling evidences have demonstrated that induction of telomere dysfunction suppress cancer cell growth via activating the cellular DNA damage machinery .

研究者决定寻找其它治病基因，并把焦点集中在包括因子H的免疫反应途径中的基因上。

The investigators decided to look for additional culprits and focused on genes in the same immune response pathway that contains Factor H.

CH3与HO2自由基反应途径及位垒的计算研究

Computational Study of Potential Barrier and Reaction Paths of CH_3 with HO_2

然而，随着溶液pH值的减小，反应途径（A）对总水解速率的贡献也将减少。

However , the relative contribution of pathway ( A ) to the total hydrolysis rate should decrease with decreasing pH of the solution .

进一步采用UQCISD（T，Full）方法对反应途径上的驻点进行了单点能量校正，得出该反应的计算位垒是91.47kJ/mol，与实验值108.92kJ/mol接近。

The stationary point energies are corrected by QCISD ( T , full ) and the potential barrier calculated 91.47 kJ / mol is close to the experimental barrier 108.9 kJ / mol.

在加氢脱硫过程中，DBT是通过两条平行反应途径进行脱除硫原子的。

The HDS of DBT proceeds through two parallel pathways .

然而，在水溶液中水解途径（A）所对应的自由能能垒变成最低，（A）和（B）为两条主要的水解反应途径。

However , for the reactions in aqueous solution , the free energy barrier calculated for pathway ( A ) becomes the lowest and the two main hydrolysis pathways are ( A ) and ( B ) .

对比研究Ube气相合成DMC的反应途径，提示它们在反应动力学模型与反应历程的实质差别；

It introduces that it is different from the model of dynamic reaction and the course reaction .

炉排炉飞灰中二恶英主要是通过前驱物生成，而流化床炉飞灰中二恶英则主要通过denovo（从头合成）反应途径生成。

Dioxins in fly ash from grate fired MSW incinerators were formed from precursors and those from fluidized bed incinerators were formed from de novo synthesis .

本研究以氧还原反应途径的原理为基础，对两种电极材料作为MFC氧还原阴极进行研究。

Based on the principle of oxygen reduction reaction ( ORR ), this article studied MFC with two different electrode materials as oxygen reduction cathode .

报道了三条可能的反应途径，即直接开环途径和质子转移途径：其中N（1）&N（2）键断裂直接开环的机理与文献报道一致；

Three possible reaction channels are shown , including direct ring rupture channels and proton transfer channel . The one of N ( 1 ) - N ( 2 ) bond-breaking ring rupture channel agrees with the result reported before .

其中顺式反应途径的势垒较低（20.9kJ·mol-1）。

The cis pathway has the lower entrance energy barrier ( 20.9 kJ · mol-1 ) .

有证据表明，植物中有几条潜在的产生NO的途径，包括一氧化氮合成酶（NOS）、硝酸还原酶（NR）、黄嘌呤氧化还原酶和非酶促反应途径。

There is evidence for several potential sources of NO in plants , including nitric oxide synthase ( NOS ), nitrate reductase ( NR ), xanthine oxidoreductase or nonenzymatic sources .

SUMO的生化反应途径与泛素化有类似之处，但不同的是会使蛋白质更加稳定。而不是降解蛋白质。

The biochemical effects of SUMO are somehow similar with those of ubiquitin , but SUMO stabilizes proteins , not degrades .

本文为寻求合成某种物质的化学反应途径及步骤，设计出化学合成专家系统ESCS。

An expert system for chemical synthesis - ESCS was developed , in order to find synthesis paths and steps of one substance .

SOA中的有机物影响着气溶胶颗粒的物理和化学变化性质，进而对大气和气候产生影响，因此，要深入认识SOA的形成过程的反应途径和有机醛酮的聚合反应。

The organic of SOA effects the physical and chemical changes of aerosol particles , thus impacts atmosphere and climate . Therefore , we need to be further gone into the reaction pathway of SOA formation and polymerization of organic aldehydes .

采用密度泛函方法和平板模型对H2在ZrC（111）面上的反应途径进行了研究，结果表明H2在该表面上的解离易于发生。

Using the density functional theory with the slab model , the dissociation of H2 on the ZrC ( 111 ) surface has been investigated and the result indicates that H2 can be dissociated easily on this surface .

这些发现意义重大，因为他们证明了这两个基因在AMD发展中的重要意义，即特殊免疫反应途径中的关键作用。

These findings are significant because they absolutely confirm the roles of these two genes and , consequently , the central role of a specific immune response pathway , in the development of AMD .

结果表明，该反应途径由两步组成（1）两反应物首先生成一复合物（CM），它是一无势垒的放热反应，放出的能量为9.77kJ·mol-1；

The results show that this reaction proceeds via two steps : ( 1 ) two reactant form a compound ( CM ), which is an exothermal reaction of 9.77 ? kJ · mol ~ - 1 without energy barrier .

含糖聚合物（glycopolymer）是指将糖组分通过不同的化学反应途径引入到聚合物分子链中形成的功能高分子。

Glycopolymer refers to the sugar components by means of the introduction of different chemical reactions to form the polymer chain functional polymers .

根据计算结果，分析了再燃过程中HCN、C2H4及焦碳氮等重要物质的反应途径，及这些物质对还原NO的贡献。

According to the simulations , the contributions to NOX reduction by HCN , C2H4 and char are compared , the reaction ways of HCN , C2H4 and char-N are analyzed in details .

然后依据反应途径的内禀反应坐标（IRC）理论，计算并分析了IRC途径上各驻点分子结构的变化和能量的变化，对沿反应最小能量途径的一系列驻点进行了零点能校正；

Then , the changes of the geometrical structures and the energies of the stationary points were analyzed by using the intrinsic reaction coordinate ( IRC ) method . Zero-point energy correction has been done along the minimum energy path ( MEP ) for each reaction .

黄磷诱发氧化破坏苯环结构的反应途径

Study on destraction of benzene ring structure by phosphorus oxygen reaction

甲亚胺1,1-脱氢反应途径的量子拓扑研究

Quantum Topological Study on the Reaction Path of 1,1-Dehydrogenation of Methylenimine

或者说是农药活跃了有益的生物反应途径。

Or , perhaps , because pesticides activate beneficial biological pathways .