A Unified Linear Free Energy Relationship for Abiotic Reduction Rate of Nitroaromatics and Hydroquinones Using Quantum Chemically Estimated Energies

Determining the fate of nitroaromatic compounds (NACs) in the environment requires the use of predictive models for compounds and conditions for which experimental data are insufficient. Previous studies have developed linear free energy relationships (LFERs) that relate the thermodynamic energy of...

Full description

Saved in:
Bibliographic Details
Published in:Environmental toxicology and chemistry 2020-12, Vol.39 (12), p.2389-2395
Main Authors: Hickey, Kevin P., Di Toro, Dominic M., Allen, Herbert E., Carbonaro, Richard F., Chiu, Pei C.
Format: Article
Language:English
Subjects:
Abiotic transformation
Environmental modeling
Environmental Pollutants - chemistry
Fate modeling
Free energy
Hydrocarbons, Aromatic - chemistry
Hydroquinones - chemistry
Kinetics
Linear Models
Models, Chemical
Nitro Compounds - chemistry
Oxidation
Oxidation-Reduction
Prediction models
Reduction
Thermodynamics
Citations: Items that this one cites
Items that cite this one
Online Access:Get full text
Tags: Add Tag
No Tags, Be the first to tag this record!
Description
Summary:Determining the fate of nitroaromatic compounds (NACs) in the environment requires the use of predictive models for compounds and conditions for which experimental data are insufficient. Previous studies have developed linear free energy relationships (LFERs) that relate the thermodynamic energy of NAC reduction to its corresponding rate constant. We present a comprehensive LFER that incorporates both the reduction and oxidation half‐reactions through quantum chemically calculated energies. Environ Toxicol Chem 2020;39:2389–2395. © 2020 SETAC Reaction kinetics as a function of nitroaromatic compounds (NACs) reduction and hydroquinone oxidation energies calculated via a hydrogen atom transfer mechanism with density functional theory for 7 NACs and 6 hydroquinones.
ISSN:0730-7268
1552-8618
DOI:10.1002/etc.4867