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。

Breath, muscle contraction of the buttocks; arch body, as far as possible to hold his head, right leg straight towards the ceiling (peg-leg knee in order to avoid muscle tension).

呼气，收缩臀部肌肉；拱起身体，尽量抬起头来，右腿伸直朝向天花板（膝微屈，以避免肌肉紧张）。

The cost of moving grain food products was unchanged from May, but year over year are up 8%.

粮食产品的运输费用与5月份相比没有变化，但却比去年同期高8％。