查询词典 aromaticity

The calculated results show: the ground state structures of PtNi5, Pt2Ni4 and Pt3Ni3 clusters are quadrangular bi-pyramid, and Pt4Ni2 and Pt5Ni clusters are triangular bi-pyramid with hat and triangular pyramid with quadrilateral, respectively. From the point of view of thermodynamics, PtnNim clusters are stable because of the negative enthalpy of formation; the positive NICS of PtNi5 clusters show anti-aromaticity, The negative NICS of Pt2Ni4 and Pt5Ni clusters show aromaticity. The number of the IR absorption peak of Pt3Ni3 is the most. The IR and raman absorption peak of PtNi5 , IR of Pt2Ni4, Raman of Pt3Ni3 and Pt4Ni2 have only one. The absorption peak of Pt5Ni appears in the bigger frequencies only, and is zero almost in the small frequencies.

研究结果表明：PtNi5、、Pt2Ni4、Pt3Ni3团簇的基态结构都为四角双锥结构，Pt4Ni2 和Pt5Ni团簇的基态结构分别是戴帽三角双锥和三角锥戴四边形结构；PtnNim团簇的生成焓都为负值，表明团簇在热力学上是稳定的；由NICS值可得，PtNi5团簇具有反芳香性，Pt2Ni4和Pt5Ni团簇具有芳香性；从光谱分析来看，Pt3Ni3团簇的IR较强吸收峰的个数最多，PtNi5团簇的IR和Raman、Pt2Ni4团簇的IR、Pt3Ni3和Pt4Ni2团簇的Raman只有一个强吸收峰值，Pt5Ni团簇的峰值只出现在频率较大的位置，频率小的位置几乎为零。

In this paper the aromaticity index-Nucleus-Independent Chemical Shifts of nitroaniline and nitrobenzene explosives are calculated by density functional theory, and the relationship between impact sensitivity and aromaticity is investigated.

运用密度泛函方法研究了硝基苯和硝基苯胺类炸药芳香性，首次计算了核独立化学位移(Nucleus-Independent Chemical Shifts， NICS)，对其芳香性与撞击感度进行了关联。

Proton and C-13 NMR spectroscopy analysis assessed the carbon aromaticity of the supercriticaly extracted bitumens to be 0.32-0.34, it appears in fair agreement with the aromaticity determined directly by using solid state C-13 NMR techniques.

然后，分别用核磁共振波谱法测定它们的芳碳率，结果分别为0.30和0.34。将超临界流体抽提沥青分离为族组分，用核磁共振与X-射线衍射法分析测定它们芳碳部分的主要结构参数及其聚集态。

Through the web site of database of aromaticity plant users can search aromaticity plant via category or subject.

在&西双版纳热带植物园芳香植物数据库&网页中可以通过种名和科名查询芳香植物。

Molecular orbital analysis, nucleus-independent chemical shift analysis and natural bonding orbital analysis showed that they have aromaticity or non-aromaticity.

通过分子轨道分析、核独立化学位移分析以及自然键轨道分析，说明B〓和B〓是具有三个π电子的非芳香体系；B〓是具有两个π电子的芳香体系。

It is found that the aggregation properties of asphaltene were depended on its bulk concentration and the aromaticity of oil phase.

实验进一步表明沥青质相对复杂的分子结构及自缔合倾向，也是产生沥青质界面膜老化的主要原因。

Topological resonance energy and bond resonance energy methods were applied to all the open structure isomers of C36CH2 to investigate their aromaticity.

用键共振能和拓扑共振能方法对富勒烯C36CH2开环结构中的所有可能异构体及其阳离子和阴离子芳香性进行了研究。

Optimized geometries of these compounds show that they have not imaginary frequeneies, and they are stable on the potential energy surface. The results show that the ring of imidazole has some aromaticity.

基于自然键轨道理论和三维静电势图，分析了稳定结构的成键情况、咪唑环上的共轭性及硝基咪唑化合物的反应性。

According with the increase of the aromaticity and rigidity of the organic matrix, the nonlinearity of sorption isotherm increased.

随着干酪根内部结构的刚性和芳香性的增强，吸附等温线的非线性逐渐增强。

With the extension of fertilization with organic , especially with the combination with organic and inorganic fertilizer,the soil readily oxidizable organic matter increased, while Kos decreased ; The soil active humus content, humus acid and E4/ E6 value were increased , while molecular weight and aromaticity of humus acid were decreased , thus progress to humus formation and quality of organic matter were enhanced.

随着有机肥特别是有机无机氮肥配施的年限延长，土壤易氧化有机质的含量逐渐增加， Kos 下降；提高了土壤松结态腐殖质含量，提高胡敏酸的比例；提高胡敏酸的E4/ E6值，降低土壤胡敏酸的分子量及芳构化程度；从而促进土壤腐殖化进程，改善有机质的品质。

But this is impossible, as long as it is engaging in a market economy, there are risks in any operation.

但是，这是不可能的，只要是搞市场经济，是有风险的任何行动。

We're on the same wavelength.

我们是同道中人。