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Resolving the nature of the reactive sites of...
Journal article

Resolving the nature of the reactive sites of phenylsulfinate ( PhSO 2 - ) with a single general-purpose reactivity indicator

Abstract

The general-purpose reactivity indicator (GPRI) is utilized to discern the reactive sites of the phenylsulfinate ion, PhSO 2 - , both in isolation and with a sodium counterion. While some approaches based on the hard/soft acid/base (HSAB) principle fail to indicate that the oxygens are the hard (electrostatic) sites of the molecule and that the sulfur is the soft (electron-transfer) site of phenylsufinate, the GPRI succeeds. A computer code, …

Authors

Anderson JSM; Ayers PW

Journal

Computational and Theoretical Chemistry, Vol. 1043, , pp. 1–4

Publisher

Elsevier

Publication Date

September 2014

DOI

10.1016/j.comptc.2014.04.032

ISSN

2210-271X