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Effects of Substituents on the Stabilities of Phosphonyl Radicals and their Hydroxyphosphinyl Tautomers

Date

Authors

Krenske, Elizabeth

Coote, Michelle

Publisher

American Chemical Society

Abstract

High-level ab initio quantum chemical methods have been used to calculate the radical stabilization energies (RSEs) of phosphonyl radicals XYP(=O)· bearing a range of substituents X and Y. The main influences on these radicals' stabilities are σ-effects

Keywords

Keywords: Electronegativity; Geometry; Molecular orbitals; Phosphorus; Stabilization; Hydroxyphosphinyl radicals; Phosphonyl radicals; Radical stabilization energies (RSE); Isomers

URI

http://hdl.handle.net/1885/30687

Collections

ANU Research Publications

Source

Journal of Physical Chemistry A

Type

Journal article

DOI

10.1021/jp072358o

Restricted until

2037-12-31

Downloads

File

Description

01_Krenske_Effects_of_Substituents_on_the_2007.pdf (214.77 KB)