info:eu-repo/semantics/article
A computational study of SF5-substituted carbocations
Fecha
2017-05Registro en:
Borosky, Gabriela Leonor; Laali, Kenneth K.; A computational study of SF5-substituted carbocations; Elsevier Science Sa; Journal of Fluorine Chemistry; 197; 5-2017; 118-133
0022-1139
CONICET Digital
CONICET
Autor
Borosky, Gabriela Leonor
Laali, Kenneth K.
Resumen
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.