离域

So, the aromaticity of acenaphthenyl groups in C_2 gum should be the least. In order to explain the reason, quantum chemical calculation is utilized. The optimized geometrical structrures of condensed aromatics in C_1 gum, C_2 gum and C_3 gum are calculated at B3LYP/6-31G* levels. We find that some phenyl groups in acenaphthenyl groups are coplanar and have the largest conjugated structure.

为了解释其原因，我们利用量子力学方法进行了计算，研究了三种稠环基团在B3LYP／6-31G*基组水平下优化得到的几何结构，发现苊式多苯基苯基中的萘环和中间的苯环共面，电子离域性最大，而其他二者所有苯环都不共面，发生了明显地扭曲；同时，在优化几何结构的基础上，对三种化合物进行了前线分子轨道的分析，利用密度泛函理论方法(density function theory，DFT)计算了稠环基团的最高占有轨道和最低未占轨道之间的能量差，即能隙，发现C_2胶上苊式多苯基苯基的Eg最小，解释了C_2胶具有最好的辐射保护效果的原因。

By virtue of the coordination of Cr2L (L = CO; PPh3; C3H5 BF4-) with N-vinylcarbazole, acenaphthylene and their derivatives as organic ligands, a series of organometallic complexes have been synthesized. Their spectra characterization and X-ray diffraction analysis have been performed. It is found that this kind of complexes possesses an electronic structure with highly extensive π- delocalization.

以N－乙烯基咔唑、苊烯及其衍生物作为配体与金属基团Cr2L(L = CO； PPh3； C3H5 BF4-)配位，合成了一系金属有机配合物，并对其进行了光谱表征和单晶X射线衍射分析，发现该类配合物具有高度离域的电子结构。

The remaining negative charge can be spread out, or delocalize over three atoms

剩下的负电荷被分散或离域遍及到三个原子。

The reaction barrier will be lowered by the substituents that delocalize the unpair electron in p z orbital of the central carbon atom.

R1和R2位置上取代基对α-氢转移反应势垒的影响取决于取代基对过渡态中碳原子的未参与sp2杂化的p z 轨道上单电子的离域作用。

It is the first time to use the " soft ball model" theory of duster to explain the structure of Yn ( n=2-8),and adopt the "shell model" theory and assigning equally delocalize valence electrons of cluster to elucidate the relativity of structure and stability of doped cluster of noble metal Au,,Y(l -9) successfully.

首次利用团簇的&软球模型&理论解释了Y_n(n=2-8)的基态结构，采用团簇的&壳层模型&和价电子离域均分理论成功地阐明了贵金属掺杂团簇Au_nY(n=1-9)的结构与稳定性的关系。

The electronic structures of Dawson anion(S2Mo18O62)4- have been calculated by the discrete variational method coupled with the first principal density functional theory.And the comparison with Keggin anion(SMo12O40)2- has been made.The results show that the electrons delocalize around the all anion.But the difference of the electronic distributi on of polar and equator sites exists.

使用第一原理密度泛函理论中的离散变分方法对（S2Mo18O62）4-的电子结构进行了理论计算，并与Keggin结构（SMo12O40）2-的电子结构作了比较分析，结果表明，（S2Mo18O62）中的电子离域地分布在整个阴离子骨架中，但极位和赤道位原子的电荷分布有明显差异。

The "blue" electron delocalized over the belt W atoms in lacunary species was analogous to that of the perfect species.

在这两个混合价杂多化合物中，由于缺位位置不同造成的&蓝电子&离域情况的变化，导致了其在磁性质上的差异。

However, their transition states are delocalized and bishomoaromatic.

它们的过渡态是离域双同芳香性的。

In a metallic material, the three dimensional ordered close packed metal ions are surrounded by delocalized electrons.

P15 金属材料中，三维有序紧密堆积的金属离子被离域的电子所包围。

The formation of π-delocalized bond was seen through the frontier molecular orbital of pentacene.

对前线分子轨道最高占据轨道和最低空轨道分析得到，C-C原子之间形成离域π键。

Finally, according to market conditions and market products this article paper analyzes the trends in the development of camera technology, and designs a color night vision camera.

最后根据市场情况和市面上产品的情况分析了摄像机技术的发展趋势，并设计了一款彩色夜视摄像机。

Only person height weeds and the fierce looks stone idles were there.

只有半人深的荒草和龇牙咧嘴的神像。