量子化学

The non-thioureido imidazoline inhibitor also disrobed easily from the steel.

最后采用量子化学计算对上述结论进行了验证和解释。

It has been discovered that the phosphorus and iron in the electrodeposits show cooperative effect, which has been studied in the view of quantum chemistry firstly.

发现了镀层中Fe与P存在协同效应，并且首次采用量子化学的观点从分子水平上对铁磷的协同效应进行了研究。

The optimized configuration and electronic structures of reactants and products were studied by molecular orbital PM3 method.The reaction enthalpies ...

用半经验的量子化学PM3方法研究了反应物和产物的电子结构，得到了产物的最优构型和电荷键序分布以及反应焓变，讨论了反应中的电子效应和空间效应。

The results show that the HOMOs were mainly localized on C60, while the LUMOs were mainly localized on the substituents. This indicated that the electrons were easy to transfer from the occupied orbitals of donors to the virtual orbital of the acceptors, i.e.

最后，我们分别运用量子化学半经验AM1和密度泛函B3LYP/6-31G计算方法对目标化合物进行了结构优化，得到了这些分子的稳定几何构型。

In the paper, ab initio quantum chemical was used to studying the methylating of NA bases in detailed.

本文采用量子化学从头算方法重点研究了核酸碱基的甲基化情况。

For these selective segments, the geometry optimizations were conducted by using hybrid DFT (B3LYP)methods to find that the structure obturated with H2O was better consistent with the experiment, and then this model would be used to latter calculations, such as the frontier molecular orbital and the NBO charge population analysis.

应用混合的密度泛函B3LYP方法对所选的这些构型进行了量子化学的几何优化，结果表明用-OH2 封闭的构型与实验结果最为接近。

Computation using Quantum Chemistry was carried out in this paper, and a predicting model for predicting the infinite dilution activity coefficient , an important parameter in thermodynamics. Then we provide the important theoretical basis of isoflavone separation by calculating their structures.

本文运用量子化学的方法进行计算，提出了热力学中重要的参数-无限稀释溶液的活度系数的预测模型；并且通过对大豆异黄酮分子结构的优化计算，提出了对其分离有着指导意义的理论依据。

In order to study the aldol condensation of 2,15-hexadecanedione on the surface of aluminium, the intermolecular condensationmechanism of acetone occurring on aluminum was simulated by usingsemi-empirical AM1 method embodied in MOPAC 6.0 program package.

为了研究2，15-十六烷二酮在氧化铝表面的环合机理，选择小分子丙酮为模型化合物，用量子化学半经验AM1方法研究双分子丙酮在氧化铝表面的醛醇缩合机理。

In order to study the aldol condensation of 2.15-hexadecanedione on the surface of aluminium, the intermolecular condensation mechanism of acetone occurring on aluminum was simulated by using semi-empirical AM1 method embodied in MOPAC 6.0 program package. The optimized structures and geometry parameters of 5 transition complexes and 4 intermediates were given.First, 2 molecules of acetone coordinated with aluminum by electrostatic attraction.One atom of hydrogen of acetone migrated to aluminum because of t...

为了研究2，15－十六烷二酮在氧化铝表面的环合机理，选择小分子丙酮为模型化合物，用量子化学半经验AM1方法研究双分子丙酮在氧化铝表面的醛醇缩合机理，给出了反应过程中的5个过渡态和4个中间体的结构和几何参数，该催化反应可以认为是氧化铝分子与两分子丙酮分子发生静电络合作用，然后借助氧原子的负电荷导致脱氢并实现缩合，根据中间体的能量变化，推测有较稳定的铝复合物生成。

In the second part, quantum chemical AM1 methods were employedto theoretically investigate the electronic structures of maleic anhydride in ground- and excited-states. On basis of the frontier orbital theoryand three bonding principles, the possibility of reaction of active α-hydroxysuccinic anhydride carbanion and active α-hydroxy-succinic anhydride radical on polymerization process of MArespectively by alkali catalyst and by hydroxyl radical was discussed. Theanionic and radical polymerization of MA discussed also. Theoreticalstudies show that both polymerization products of MA are in the chainstructures, corresponding to the experimental findings.

第二部分用量子化学AM1方法，计算研究了马来酸酐的基态和激发态电子结构；应用前线轨道理论和成键三原则分别探讨了碱催化条件下和羟基自由基引发下马来酸酐均聚合过程中α-羟基丁二酸酐碳阴离子和α-羟基丁二酸酐碳自由基活性中间体参与反应的可能性及由它们引发的马来酸酐阴离子聚合反应机理和自由基引发聚合反应机理；理论研究表明马来酸酐的均聚合产物均为链式结构，与实验事实相相符。

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。