Research Papers in Physics and Astronomy

 

Date of this Version

2014

Citation

Published in The Journal of Physical Chemistry A 118 (2014), pp 7242−7248; Special Issue: Kenneth D. Jordan Festschrift

doi:10.1021/jp409345m

Comments

Copyright © 2013 American Chemical Society. Used by permission.

Abstract

Electron scattering studies are used to locate the energies of temporary negative ion states of three chloro-substituted molecular families of herbicidal importance: salicylic and phenoxyacetic acids and acetamides. The correlation between these energies and the computed virtual orbital energies of the compounds is examined and used to put the latter on an absolute energy scale. Such scaling of orbital energies permits the anion states of other members of these families, for which experimental data may not be available, to be estimated from the calculated orbital energies. Studies of electron reduction rates often rely on calculated LUMO energies as molecular descriptors. The use of measured anion energies as well as appropriately scaled orbital energies should serve to improve such studies in these and in related herbicides.

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