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A method to calculate the one-electron reduction potentials for nitroaromatic compounds based on gas-phase quantum

Kathy L Phillips1, Stanley I Sandler, Pei C Chiu

  • 1Department of Chemical Engineering, Center for Molecular and Engineering Thermodynamics, University of Delaware, 150 Academy Street, Newark, Delaware 19716, USA.

Journal of Computational Chemistry
|July 28, 2010
PubMed
Summary

A new quantum mechanics (QM) method accurately predicts the one-electron reduction potential (E°H) for nitroaromatic compounds (NACs). This efficient approach improves environmental fate modeling for these widespread contaminants.

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