The definition of aromaticity and their measure were taken considerable attention in the past years. Generally, the aromaticity was frequently described as an electron delocalization pattern within a cyclic structure, characterized by unusual stability. More significantly, with the progress of the accuracy and versatility of ab initio and density functional theory (DFT) computations, it is very conceivable to evaluate the aromaticity of so-called pericyclic transition state structures (TSs) involved in some classical reactions of fluorinated compounds. In this study, several successful models were effectively explored, geometries and energy barriers have not been exactly provided convincing results, and surprisingly NICS and FLU index do not present precise estimation, as long as the HOMA index is effective simply for some cases. Fascinatingly, Localized orbital locator (LOL), ELF, QTAIM of Laplacian of the electron density, ${\nabla }^2{\text{ρ}}_{\text{c}\text{p}}$ and PDI index are impeccably provided satisfy outcomes through demonstrating that the studied TSs are not-aromatic, due to lack of π electron delocalization.

在过去的几年中，芳香性的定义及其措施受到了相当大的关注。通常，芳香性经常被描述为环状结构内的电子离域模式，其特征在于异常的稳定性。更重要的是，随着从头算和密度泛函理论（DFT）计算的准确性和多功能性的发展，非常有可能评估涉及氟化化合物某些经典反应的所谓周环过渡态结构（TSs）的芳香性。在这项研究中，有效地探索了几个成功的模型，没有确切地提供令人信服的结果的几何形状和能垒，并且令人惊讶的是，只要HOMA指数仅在某些情况下有效，NICS和FLU指数就不能提供精确的估计。令人着迷的是${\nabla }^{\mathrm{2个}}{\text{ρ}}_{\text{C}\text{p}}$ 通过证明所研究的TS由于没有π电子离域而没有芳香性，因此PDI和PDI指数可令人满意地提供满意的结果。