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本文使用MELD精密从头计算中的CISD/3-21+G(d,p)方法,计算杂环化合物的单电子所受到的作用势(PAEM)和分子形貌(MF),探讨这些分子的化学键的单电子势垒(Dpb)与各自相应的化学键键长的关系,得出化学键的单电子势垒可以用来表征化学键的强弱;探讨这些分子的杂环内的单电子势垒(Dpr)与分子极化率的关系,可知该势垒可以描述分子的变形性;绘出杂环化合物的分子形貌,计算垂直于分子平面方向上的边界轮廓界面的电子密度,探讨该分子界面电子密度的均匀度与杂环化合物芳香性的关系,进而为杂环芳香化合物的芳香性提出一个定量的标度.
In this paper, we use the CISD / 3-21 + G (d, p) method in MELD precision ab initio calculation to calculate the potential (PAEM) and molecular morphology (MF) (Dpb) and their corresponding chemical bond length relationship, the chemical bond single electron barrier can be used to characterize the strength of the chemical bond; explore these molecules within the heterocyclic single electron barrier (Dpr) According to the relationship between the molecular polarizability and the molecular polarizability, we can see that the barrier describes the deformability of the molecule. The molecular morphology of the heterocyclic compound is plotted, and the electron density at the boundary profile perpendicular to the molecular plane is calculated. And the aromaticity of the heterocyclic compounds, thereby providing a quantitative scale for the aromaticity of the heterocyclic aromatic compounds.