A computational study of SF5-substituted carbocations
The effect of the SF5 group as a substituent on various classes of carbocation was probed computationally employing DFT to examine geometrical changes, relative energies, and charge delocalization modes. Relative electron withdrawing power of the SF5 group was compared with CF3, NO2, CN, and SCF3 through isodesmic reactions. NPA charge densities were employed to gauge the influence of SF5 group on the charge delocalization modes in the carbocations.
Journal of Fluorine Chemistry
Digital Object Identifier (DOI)
Borosky, & Laali, K. K. (2017). A computational study of SF5-substituted carbocations. Journal of Fluorine Chemistry, 197, 118–133. https://doi.org/10.1016/j.jfluchem.2017.04.002