1) subbase for a topology
[数]拓扑的子基
2) topological quantum number
拓扑量子数
3) molecular topological index
分子拓扑指数
1.
The molecular topological index and predicting of creaturely activity of halogenated phenols;
分子拓扑指数与对卤代苯酚生物活性的预测
2.
On the elemental electronegative,bonded electron number and p electron number of atons,one new molecular topological index(~5X) is developed for research on the Pka values of substiuted benzene carbonic acid and the molecular topological index(~5X) are obtained,i.
基于元素的A llen电负性,原子成σ键的电子数,原子直接键连的氢原子数目和原子形成离域键时所提供的Pz电子数,建立了一种分子拓扑指数(5X)。
3.
Based on the introduction of quantum numbers and bonding parameters,a novel molecular topological index ~(m)A~(Y)was suggested.
通过引入量子数、键参数,认为分子的性质与其中各原子的电负性、价电子数、成键电子数、价层主量子数及各化学键的键长有关,提出了一种新的分子拓扑指数mAY。
4) the molecular topological index
分子拓扑指数
1.
With it, the linear relationship between the pKa values of substituted phenols and the molecular topological index (4x) are obtained, i.
基于元素的Pauling电负性、原子成σ键的电子数,原子直接键连的氢原子数目和原子未参与形成离域π键的孤对电子对对数,建立了一种分子拓扑指数(~4x)。
5) quantum topological index
量子拓扑指数
1.
A novel quantum topological index QTI is proposed based on adjacency matrix by introducing quantum numbers and topological chemical principle on the basis of valence shell electron structure character and interaction among electrons in this paper.
在基态原子价壳层电子隐核图的基础上,基于拓扑化学原理以及原子价壳层电子量子结构特征,构建了原子价壳层电子量子拓扑指数QTI,它对基态原子实现唯一性表征,具有优良的结构选择性。
2.
A novel atom valence shell electron quantum topological index AEI based on topological chemical principle and atom valence shell electron structure character with the help of hidden core graph of ground state atom valence shell electron was proposed in this paper, which appears uniquely to the ground state atom and has excellent structural selectivity.
在基态原子价壳层电子隐核图的基础上,基于拓扑化学原理以及原子价壳层电子结构特征,构建了原子价壳层电子量子拓扑指数(AEI),它对基态原子实现唯一性表征,结合原子价壳层电子平均化能(∑niEi/∑ni)等参数,建立了一套新的元素电负性标度:XN=-0。
3.
In order to depict the quantum topological change rules of mercaptans,a new molecular quantum topological index QT was constructed by the method which is to introduce some calculated results of quantum chemistry into the structure of molecules together with Gibbs free energy(G),Constant volume mole hot melting(CV) calculated by density functional theory(DFT).
将量子化学计算的部分结果引入分子的拓扑结构中,构建新型分子量子拓扑指数(QT),与计算所得的量化参数Gibbs自由能(G)、恒容摩尔热容(CV)一起描述硫醇的量子拓扑规律。
6) topological-quantum descriptors
拓扑-量子指数
补充资料：[3-(aminosulfonyl)-4-chloro-N-(2.3-dihydro-2-methyl-1H-indol-1-yl)benzamide]
分子式：C16H16ClN3O3S
分子量：365.5
CAS号：26807-65-8
性质：暂无
制备方法：暂无
用途：用于轻、中度原发性高血压。
分子量：365.5
CAS号：26807-65-8
性质：暂无
制备方法：暂无
用途：用于轻、中度原发性高血压。
说明：补充资料仅用于学习参考，请勿用于其它任何用途。
参考词条