More atomic charges and S-T gaps computed at various computational levels are listed on Tables . Extensive computations using other DFT and post-HF methods are available in the Supporting Information section. All data are qualitatively consistent with ω-B97XD/def2-TZVP computations. Therefore, here in the article we refer to these results, unless otherwise is stated. In the studied structures R stabilizes the carbocation center, therefore, it is selected to be a strong electron-donor. In the case of structures 1, we examined the influence of electronwithdrawing fluorine atoms, two bonds away from the anionic center by substitution of H and F on C3 and C5 of the structure.