反应物

The mechanism of carbon-nitrogen coupling reaction of 2-Iodo-selenophene with benzamide catalyzed by CuI has been investigated with density functional theory at GGA/PW91/DND level. The geometric configurations of reactants, intermediates, transition states, and products were optimized and verified by means of vibration frequency calculations.

采用密度泛函理论方法，在GGA/PW91/DND基组与水平上研究了2-碘代硒苯与苯甲酰胺在CuI催化下的微观反应机理，优化了反应过程中的反应物、中间体、过渡态和产物。

In this thesis,the AM1,MNDO,MINDO/3(mainly AM1)and INDO/S-CI semiempirical MO methods were used toinvestigate the excited-state intramolecular protontransfer reactions of salicylic acid derivatives—salicylic acid,methyl salicylate,salicylaldehyde,o-hydroxyaceto-phenone,salicylamide and 3-hydroxy-picolinamide (6 conformers and 2-3 anion species);2-(2'-hydroxy-5' methylphenyl) benzotriazole(4 conformers),2-(2' hydroxyphenyl) benzimidazole (3 conformers and 3anion species),Bis-2,5-(2-benzoxazolyl)hydroquinone(3 conformers),2-(2'-hydroxyphenyl)benzothiazole(2conformers) and 7-azaindole dimer (2 conformers).Theinvestigations were described as follows.Geometry optimization,relative stability andhydrogen bonding energy First,for sylicylic acid derivative molecules,the AM1,MNDO and MINDO/3 methods were used toinvestigate ground-state geometry optimization,energies,relative stabilities and hydrogen-bondingenergies on the five kinds of the molecules(designing 6 conformers and 2-3 anion species).Comparing with experimental data,the optimizedgeometry,the order of stability,the hydrogen-bonding energies and the distances between O-O in O-H..O hydrogen bonds by AM1 method were in agreementwith the experimental data,however,the C-C bondlengths optimized by MNDO and MINDO/3 were longer,C-O and O-H bond lengths were shorter;for C-N bondlengths,the results opitimized by MNDO method werethe same as those by AM1 method,nevertheless the C-Nbond lengths given by MINDO/3 method were muchshorter.For some sylicylic acid derivatives(e.g.methyl salicylate,salicylamide),the order ofstabilities on the conformers given by MNDO andMINDO/3 methods were not in agreement with theexisting conformers deduced by experimental methods,and the hydrogen bonding energies calculated by MNDO.and MINDO/3 methods were smaller.Second,the studyon the other systems found that the optimizedgeometry of the proton-transfered product with INDOmethod could not be obtained,only could theoptimized geometry of reactant be obtained,and thecalculated hydrogen bonding energies were greater.Many results of calculation indicated that the studyon the excited-state intramolecular proton transferreaction system using AM1 method was suitable andreliable.

本论文用AM1、MNDO、MINDO/3（主要是AM1）和INDO/S-CI半经验分子轨道方法对水杨酸衍生物系列——水杨酸、水杨酸甲酯、水杨醛、O-羟基乙酰苯酮、水杨酰胺和3-羟基吡啶酰胺（6种异构体和2-3种阴离子）；2-（2'-羟基-5'-甲基苯基）苯并三〓唑（4种异构体）；2-（2'-羟基苯基）苯并咪唑（3种异构体和3种阴离子）；2，5-二间氮杂氧茚氢醌（3种异构体）；2-（2'-羟基苯基）间〓杂硫茚（2种异构体）和7-〓吲哚二体（2种异构体）的激发态分子内质子转移反应在以下几个方面进行了较系统的理论研究：几何构型优化和相对稳定性及氢键能首先以水杨酸衍生物系列分子为例，用AM1、MNDO和MINDO/3方法考察了5种分子（每种分子设计6种异构体和2-3种阴离子）的基态几何构型优化，能量、相对稳定性和氢键能计算，通过和实验数据进行比较，AM1方法给出的优化几何构型、稳定性次序、氢键能和O—H。。。O氢键的0—0距离与实验数据吻合最好，MNDO和MINDO/3方法优化的C-C键长偏长，C-O键和O-H键长偏短；对于C-N键长，MNDO和AM1优化结果差别不大，而MINDO/3给出了过短的C-N键长，MNDO和MINDO/3方法给出的有些水杨酸衍生物分子（如水杨酸甲酯和水杨酰胺）异构体的稳定性次序和实验上推测的可存在异构体结果不一致，MNDO和MINDO/3方法给出的氢键能偏低，对其他体系的研究发现INDO方法常常不能得到质子转移产物的优化几何构型，只能得到反应物的优化构型，并且估算的氢键能偏高，大量的计算结果表明AM1方法对本论文研究的激发态分子内质子转移反应体系是适宜和可靠的。

It is also confirmed that the reaction of producing pyrrole by reaction of furan with ammonia belongs to bimolecular reaction in which the reactants were competitively absorbed on the surface of catalyst prior to the reaction.

研究还表明，氨和呋喃催化脱水合成吡咯的反应，属于吸附在催化剂表面上的双分子反应，二者在催化剂表面呈竞争吸附，因此两反应物之间应有一个最佳摩尔比。

The disubstituted ureas and the catalyst could be separated by addition of water and the catalyst could be reused without deactivation.

新型高效的菲咯啉钯-离子液体含氮化合物羰化催化剂体系，以苯胺为反应物时该体系的转化频率可以达到6000mol/mol/h；氢氧化铯-离子液体催化剂体系，可以在不加入化学计量脱水剂的条件下活化二氧化碳与脂肪族胺反应得到二取代脲，反应结束后可以通过加入水实现产品和催化剂体系的分离，催化剂体系可以重复使用。

The myristic-2-hydroxy-3-propane sulfonic acid sodium salt was synthesized from sodium bisulfite, epichlorohydrin, sodium phosphate and myristic acid. The influence factors of temperature, amount of catalyst, reaction time and reactant ratio on conversion were studied.

以亚硫酸氢钠、环氧氯丙烷、磷酸钠和肉豆蒄酸等为原料，合成了肉豆蒄酸－2-羟基－3-磺酸钠丙酯，探索了反应温度、催化剂、反应时间、反应物物质的量比等因素对合成的影响。

In the technical scheme of the invention, reactant, ammonia and hydrogen peroxide are ordinally added into the reaction system of catalyst containing Ti-MWW-F molecular sieve and solvent, and after stiring, temperature raising and reaction are finished, an oxime product is produced by filtering, distillation, liquor filtering and separation.

本发明的技术方案是将反应物酮或醛、氨、过氧化氢依次加入到含Ti-MWW-F分子筛的催化剂和溶剂的反应体系中，搅拌，升温，反应结束后，经过滤，蒸馏滤液，分离得到产物肟。

After pretreatment,brass is overlain with PbS by chemical plating.The absorptivity of PbS coating is affected by temperature,reaction concentration,reaction time and so on.The optimized condition of preparating PbS coating was got.

首先，考察了反应温度、反应物浓度、加碱量和反应时间等对PbS涂层太阳吸收率α的影响，得到了制备PbS涂层的优化条件；然后，在PbS涂层上涂敷TiO2作为保护层，以延缓PbS涂层的氧化，对两种涂层表面进行了XPS和SEM分析。

The choice and technology of the phosphation reagent were investigated.

在合成中对磷酸化试剂的选择及制备工艺进行了考察，研究了反应温度，反应时间，反应物与磷酸化剂的摩尔比对磷酸单酯含量的影响。

A few of aryl pyridylalkyl ethers were synthesized by Mitsunobu reaction from substituted phenols 1a-b and pyridyl alcohols 2a-e at room temperature in 45%~70% yields.

在室温下，以取代苯酚1a-b和吡啶烷基醇2a-d为原料通过Mitsunobu反应合成了相应的芳基吡啶烷基醚，反应收率为45%￣70%，反应物2和1之比为1.11∶。

The present invention provides an improved method of producing polyester by the polycondensation of polyester forming reactants wherein the improvement comprises utilizing, as the polycondensation catalyst, lithium titanyl oxalate.

本发明提供了一种由制备聚酯用反应物的缩聚反应制备聚酯的改进方法，其中的改进包括使用钛氧基乙二酸锂作为缩聚反应催化剂。

According to the clear water experiment, aeration performance of the new equipment is good with high total oxygen transfer coefficient and oxygen utilization ratio.

曝气设备的动力效率在叶轮转速为120rpm～150rpm时取得最大值，此时氧利用率和充氧能力也具有较高值。

The environmental stability of that world - including its crushing pressures and icy darkness - means that some of its most famous inhabitants have survived for eons as evolutionary throwbacks, their bodies undergoing little change.

稳定的海底环境─包括能把人压扁的压力和冰冷的黑暗─意谓海底某些最知名的栖居生物已以演化返祖的样态活了万世，形体几无变化。