Abstract 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.
LI Lin, YANG Bao-Hua, ZHANG Ai-Hua. Application of Gaussian and Multiwfn Software in Judging the Aromaticity of Anthracene and Phenanthrene[J]. Chinese Journal of Chemical Education, 2020, 41(24): 92-97.
