A computational study of SF5-substituted carbocations
Document Type
Article
Publication Date
1-1-2017
Abstract
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.
Publication Title
Journal of Fluorine Chemistry
Volume
197
First Page
118
Last Page
133
Digital Object Identifier (DOI)
10.1016/j.jfluchem.2017.04.002
ISSN
00221139
Citation Information
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
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