吡啶基

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。

The hydrogen-bonded dimer and trimer formed between 1,3,5-benzenetricarboxylic acid and bipyridine have been investigated using a density functional theory method and 6-31＋＋G** basis set.

使用密度泛函理论B3LYP方法和6-31++G**基函数对1，3，5-苯三甲酸与联吡啶形成的氢键二聚体和三聚体进行了理论计算研究。

Spin coupling rules of ground state of 2,2′-bipyridyl as coupling unit and four radicals as spin centers have been studied by AM1-CI methods.

以2，2′-联吡啶为耦合单元，用*CH2，HNO*NH和*O四种自由基为自旋中心，设计出五种体系的分子。

In this thesis, we synthesize eight new compounds 5, 11, 12, 16, 5-Zn, 11-Zn, 12-Zn, 16-Zn, which can be absorbed on the surface of nanometer size semiconductors (TiO_2) with four ester groups on the bipyridyl ligands.

本文合成了八个新化合物5，11，12和16以及它们的金属锌的络合物5-Zn，11-Zn，12-Zn和16-Zn。这些化合物可以通过联吡啶配体的酯基吸附在纳米二氧化钛表面。

And the exciplex formation which was occurred in excited state in aliphatic amine systems will not affect the ATRP process as serious as salt formation in the system of bipyridyl.

而脂肪胺体系生成的激基复合物由于发生于激发态，因此它就不像联吡啶的成盐反应哪样，会严重影响反应进行，导致ATRP效率的降低。

The substituted group on the bipyridyl ligand in complex 2 could lose C2H4 neutral molecule under a higher CID fragmentation (such as CID 110 V), and its single charge ion is more stable than its double charge ion.

而络合物2在较高的CID电压下(1l0V)会发生联吡啶环上取代基的中性C2H4小分子丢失，其单电荷离子比二价电荷离子稳定。

SO〓〓/M〓O〓 solid superacid was applied to the photocatalytic oxidation of organic pollutants for the first time. Porous SO〓〓/TiO〓 solid superacid catalysts with high specific surface area were prepared by sol-gel method. The photocatalytic degradation of bromomethane was used as model reaction. The influence of impregnation with H〓SO〓 solution on the structure of catalysts and their photocatalytic performance was systematically studied by using X-ray diffraction, X-ray photoelectron spectroscopy, N〓 sorption analysis applying BET method, UV-Vis diffuse reflectance spectroscopy, FTIR spectroscopy, O〓-TPD and photocatalytic activity measurement. The acidity of TiO〓-based catalysts was investigated by Hammett indicator method, NH〓-TPD and IR spectra of pyridine adsorbtion. The mechanism of superacidifing effects on photocatalytic performances such as the photocatalytic degradation rate of bromomethane, apparent kinetic constant and apparent quantum efficiency was discussed.The results indicated that SO〓〓 is combined with metal ions of TiO〓 in a chelating bidentate mode.

本文首次将SO〓〓/MxOy型固体超强酸催化剂用于光催化氧化有机污染物研究，采用溶胶-凝胶法制备了具有多孔性和大比表面结构的二氧化钛基固体超强酸光催化剂SO〓〓/TiO〓，以光催化降解溴代甲烷为模型反应，系统地研究了H〓SO〓浸渍处理对催化剂表面酸性及其气相光催化性能的影响，结合XRD、BET、XPS、FTIR、Hammett指示剂法、吡啶吸附红外光谱、NH〓-TPD、O〓-TPD、紫外可见漫反射光谱等多种表征手段，深入地讨论了超强酸化对TiO〓的改性机理，阐明了引起SO〓〓/TiO〓超强酸催化剂光催化降解溴代甲烷的转化率、表观反应速率常数和表观量子效率变化的本质原因。

Epoxycedrane was firstly synthesized at home and abroad from α-cedrene by epoxidation of hydrogen peroxide under the catalysis of ruthenium trichloride and pyridine-2, 6-dicarboxylic acid.

以三氯化钌和2，6-二羧基吡啶为催化剂，双氧水为氧化剂，时α-柏木烯进行环氧化反应合成环氧柏木烷。本合成方法在国内外尚未见报道。

With the molar ratio of cobaltous nitrate, phenanthroline and Pyridine-3,4-dicarboxylic acid is 1∶2∶1,under the condition of pH=5,heating at 50-60℃ and stirring,the ternary complex of cobalt is synthesized in the methanol solution.

将硝酸钴、邻菲罗啉和3，4-二羧基吡啶按1∶2∶1物质的量比计量，在pH=5和50-60℃加热搅拌的条件下，在甲醇溶液中合成了钴的三元配合物，用元素分析、红外光谱、紫外光谱、热重分析和摩尔电导率对配合物进行表征，结果表明该配合物为1∶1型电解质，其组成为[CoⅢ2]NO3.H2O，其中Pydc=

Three metal ion bridged self-assembled films of cis -di-bis(2,2'-bipyridyl-4,4'-dicarboxylate) ruthenium were fabricated and characterized by contact angle, UV spectra, cyclic voltammetry and XPS. Their photoinduced electron transfer properties were examined.

本文通过三种金属离子桥联的方式制备了一系列cis-RuL22 （L代表4，4'二羧基-2，2'联吡啶）自组装膜，并利用接触角，UV光谱，循环伏安法以及XPS对自组装功能膜进行了表征。

However, as the name（read－only memory）implies, CD disks cannot be written onorchanged in any way.

然而，正如其名字所指出的那样，CD盘不能写，也不能用任何方式改变其内容。

Galvanizes steel pallet is mainly export which suits standard packing of European Union, the North America. galvanizes steel pallet is suitable to heavy rack. Pallet surface can design plate type, corrugated and the gap form, satisfies the different requirements.

镀锌钢托盘多用于出口，替代木托盘，免薰蒸，符合欧盟、北美各国对出口货物包装材料的法令要求；喷涂钢托盘适用于重载上货架之用，托盘表面根据需要制作成平板状、波纹状及间隔形式，满足不同的使用要求。