Title

A computational study of SF5-substituted carbocations

Document Type

Article

Publication Date

1-1-2017

Subject Area

ARRAY(0x7ff2913c0a10)

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

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