Gaussian和Multiwfn软件在判断蒽和菲芳香性上的应用

Application of Gaussian and Multiwfn Software in Judging the Aromaticity of Anthracene and Phenanthrene

利用Gaussian软件对蒽和菲分子进行几何优化,在Multiwfn软件中运用等化学屏蔽表面(ICSS)和电子定域化函数(ELF)方法对蒽和菲进行了芳香性分析,并使分析结果可视化。结果表明,Gaussian和Multiwfn软件结合可以直观地解释蒽和菲不同环的芳香性差异,将分析结果应用于课堂教学,可以使课堂教学更加直观可视化。

The geometrical optimization of anthracene and phenanthrene molecules was performed by using Gaussian software, and the aromaticity of anthracene and phenanthrene was analyzed by using iso-chemical shielding surfaces(ICSS) and electron localization function(ELF) methods in Multiwfn software, and the analysis results were visualized in this study. The results showed that the combination of Gaussian and Multiwfn software could intuitively explain the difference in aromaticity between different rings of anthracene and phenanthrene. Applying the analysis results to classroom teaching can make classroom teaching more intuitive and visual.