分子

Its photoluminescent mechanism has been studied with molecular orbital calculations, showing that the photoluminescent properties are both π〓→π〓 transition of the uncoordinated phen molecules and metal-to-ligand charge transfer , admixed with the cyanide-to-ligand charge transfer of the molecules.

通过分子轨道计算研究了配合物的光致发光机理，显示它的荧光性质既有未配位的phen分子的π〓→π〓跃迁，又有分子的金属到配体的电荷转移跃迁同时混合了部分的氰根到配体的电荷转移跃迁。

A one-step method for the synthesis of aromatic indolizine derivatives byintramolecular 1,5-dipolar cyclization reaction of 2-(2-arylethenyl)pyridinium N-ylidesin the presence of an oxidant has been studied for the first time. In the presence ofelectron-deficient olefins, however, 2-(2-phenylethenyl)pyridinium N-ylides underwent1,3-dipolar cycloadditions and then aromatized in situ by TPCD to produce indolizinederivatives, indicating 1,3-dipolar cycloaddition proceed more readily than 1 ,5-dipolarcyclization in these conditions. Pyridinium disubstituted N-ylides, readily obtainedfrom corresponding pridinium and β-chlorovinyl ketone, underwent thermalintramolecular 1,5-dipolar cyclization to give indolizine derivatives easily.Indolizinecarbaldehyde derivatives were synthesized starting from 2-pyridinecarbaldehyde in four-steps involving 1,3-dipolar cycloaddition reaction.

本文首次研究了2-(2-芳基乙烯基)吡啶N-叶立德在氧化剂存在下的分子内1，5-偶极环化反应，采用一锅法合成了中氮茚衍生物；研究了这些N-叶立德的1，5-偶极环化和1，3-偶极环加成反应的选择性，发现当有缺电子烯烃存在时，优先进行1，3-偶极环加成反应，而不再发生分子内1，5-偶极环化反应；由β-氯乙烯酮方便地得到了烯丙基N-叶立德，他们在加热时进行分子内1，5-偶极环化反应而得到中氮茚衍生物；由2-吡啶甲醛为起始原料，通过1，3-偶极环加成反应等四步反应，得到了重要的中氮茚甲醛衍生物，这些反应都具有条件温和和操作简便的特点，是合成中氮茚衍生物的新方法。

With the intuitionistic understanding to the varieties of structure at differenttemperature in molecular dynamics simulation, molecular dynamics simulation, annealingsimulation and circumrotating guest method are used in search of the structure of thecomplex with the minimum energy.

在对不同温度条件下的分子动力学模拟过程中构象变化的情况进行直观的认识的基础上，研究了分子动力学模拟、建立在分子动力学模拟基础上的简单的模拟退火的方法和旋转客体的方法等三种方法在寻找主客体配合物最低能量构象方面的应用。

All the atoms in each molecule are coplanar, indicating the whole molecules is fully delocalized and conjugated.

每个分子中所有的碳原子和氮原子都在同一个平面上，表明这两个分子都是共轭芳香性分子。

The spatial distributions of frontier molecular orbitals vary from the fully delocalized form to the partly localized form with the increase of the external EF.

外电场作用下，分子的HOMO空间分布移向分子的低电势端，LUMO空间分布移向分子的高电势端。

The flocculated decolorization of dyes has something to do with their structure.

染料分子的结构对其絮凝脱色的影响研究显示：从能量相互作用来看，染料分子中磺酸基个数越多，其与聚合物絮凝剂PAN-DCD的键合程度越高，染料的脱色率越大；从疏水相互作用来看，染料分子中疏水基团越多，其与PAN-DCD的相互作用越大，疏水基团的体积越大，染料的脱色效果越好。

The equilibrium geometries of squaraines substituted by heteropentacyclic, benzo fuzed heteropentacyclic, heterohexacyclic, benzo fuzed heterohexacyclic, heptacyclic, benzo fuzed heteroheptacyclic and zwitterionic squaraines were obtained with ab initio calculation at HF/6-31G* level and the electronic spectra were examined using CIS/6-31G* method.

用从头算6-31G~*方法优化了多种五元杂环、苯并五元杂环、六元杂环、苯并六元杂环、七元环和苯并七元杂环取代的方酸分子以及方酸两性离子分子的几何结构；用CIS／6-31G~*方法计算了其电子光谱；通过TDHF／6-31G~*方法计算其线性极化率、一阶和二阶超极化率来研究分子结构和非线性光学性质之间的关系，同时用两态模型解释了部分分子的一阶超极化率。

The vibration energy or the electronic and vibration entropy of the gaseous molecules are approximately used as the energy or entropy of the solid. In this approximation, thermodynamic functions 、、 and hydrogen isotopes equilibrium pressure of the hydrogenating reaction have been calculated .Then we can fit the relations between temperature and equilibrium pressure.

在ZrH2的E和S的过程中，以气态分子总能量中的振动能EV代替该分子处于固态时的振动能量E，以电子和振动熵SEV代替分子处于固态熵的近似方法，计算了不同温度下金属Zr与氢同位素反应的，和以及氢化反应平衡压力，并导出了氢化反应平衡压力与温度的关系。

This kind of general structural intercalation complex materials have three obvious characteristics: i Conditions of intercalation reaction are wild in room temperature, water or ethanol solution usually, ii we can process molecule design of host for increasing selectivity to guest molecules in order to prepare general structural intercalation complex materials, iii we can obtain all kinds of applied purpose complex materials by intercalating different functional guests.

这类特殊结构的复合材料具有三个显著特点：第1，制备条件温和，通常在室温、水或醇等溶液中进行；第2，通过对主体分子的设计，提高对客体分子的选择性，可以得到预先设计分子结构的复合材料；第3，通过对一些功能性客体分子进行插层组装，可以得到具有光、电、磁等结构新颖的复合材料。

When infrared ray irradiates to the surface of material and radiating frequency is same as material molecular frequency, the radiating energy is strongly absorbed by the material.

红外辐射是辐射物体以电磁波的方式传播内能的过程，当红外线照射到某一物体时，如果入射的红外线频率和物体分子固有频率相一致，则物质分子就会表现出对红外线的强烈吸收，吸收的那一部分能量就转化为分子的热运动，使物体温度升高，达到加热干燥的目的。

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。